Entering Gaussian System, Link 0=/kemi/kmacke/programs/G09D/g09/g09 Initial command: /kemi/kmacke/programs/G09D/g09/l1.exe "/scratch/2496690/Gau-36238.inp" -scrdir="/scratch/2496690/" Entering Link 1 = /kemi/kmacke/programs/G09D/g09/l1.exe PID= 36243. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 13-Jan-2016 ****************************************** %mem=4gb %nprocshared=4 Will use up to 4 processors via shared memory. ----------------------------------------------------- # opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz ----------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=16,6=1,7=10,11=2,16=1,25=1,30=1,71=1,74=-58,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ Titlecard required ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 C 0 0.55414 0.64671 0.43058 H 0 0.33379 1.06621 1.42182 C 0 -0.68244 0.65721 -0.4576 H 0 -0.49454 0.12281 -1.39509 H 0 -0.93538 1.69792 -0.69859 C 0 -1.90175 0.06844 0.23562 O 0 -2.89663 -0.33187 -0.27407 O 0 0.98988 -0.66046 0.78544 O 0 1.18024 -1.4481 -0.42145 H 0 2.10007 -1.22208 -0.65645 O 0 1.56078 1.37188 -0.23527 H 0 2.29052 1.53528 0.3847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0987 estimate D2E/DX2 ! ! R2 R(1,3) 1.5225 estimate D2E/DX2 ! ! R3 R(1,8) 1.4228 estimate D2E/DX2 ! ! R4 R(1,11) 1.408 estimate D2E/DX2 ! ! R5 R(3,4) 1.0953 estimate D2E/DX2 ! ! R6 R(3,5) 1.0978 estimate D2E/DX2 ! ! R7 R(3,6) 1.5212 estimate D2E/DX2 ! ! R8 R(6,7) 1.1874 estimate D2E/DX2 ! ! R9 R(8,9) 1.4537 estimate D2E/DX2 ! ! R10 R(9,10) 0.9759 estimate D2E/DX2 ! ! R11 R(11,12) 0.9714 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.1482 estimate D2E/DX2 ! ! A2 A(2,1,8) 100.7891 estimate D2E/DX2 ! ! A3 A(2,1,11) 111.9249 estimate D2E/DX2 ! ! A4 A(3,1,8) 113.6128 estimate D2E/DX2 ! ! A5 A(3,1,11) 107.5316 estimate D2E/DX2 ! ! A6 A(8,1,11) 111.8486 estimate D2E/DX2 ! ! A7 A(1,3,4) 110.8909 estimate D2E/DX2 ! ! A8 A(1,3,5) 108.7673 estimate D2E/DX2 ! ! A9 A(1,3,6) 112.4888 estimate D2E/DX2 ! ! A10 A(4,3,5) 108.3107 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.7987 estimate D2E/DX2 ! ! A12 A(5,3,6) 106.3965 estimate D2E/DX2 ! ! A13 A(3,6,7) 127.3367 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.3182 estimate D2E/DX2 ! ! A15 A(8,9,10) 101.4122 estimate D2E/DX2 ! ! A16 A(1,11,12) 108.7773 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -172.6765 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 68.3208 estimate D2E/DX2 ! ! D3 D(2,1,3,6) -49.282 estimate D2E/DX2 ! ! D4 D(8,1,3,4) -59.8365 estimate D2E/DX2 ! ! D5 D(8,1,3,5) -178.8391 estimate D2E/DX2 ! ! D6 D(8,1,3,6) 63.558 estimate D2E/DX2 ! ! D7 D(11,1,3,4) 64.4996 estimate D2E/DX2 ! ! D8 D(11,1,3,5) -54.5031 estimate D2E/DX2 ! ! D9 D(11,1,3,6) -172.106 estimate D2E/DX2 ! ! D10 D(2,1,8,9) 173.0797 estimate D2E/DX2 ! ! D11 D(3,1,8,9) 54.1236 estimate D2E/DX2 ! ! D12 D(11,1,8,9) -67.8466 estimate D2E/DX2 ! ! D13 D(2,1,11,12) 46.0499 estimate D2E/DX2 ! ! D14 D(3,1,11,12) 168.3942 estimate D2E/DX2 ! ! D15 D(8,1,11,12) -66.2089 estimate D2E/DX2 ! ! D16 D(1,3,6,7) -161.4917 estimate D2E/DX2 ! ! D17 D(4,3,6,7) -37.4899 estimate D2E/DX2 ! ! D18 D(5,3,6,7) 79.5102 estimate D2E/DX2 ! ! D19 D(1,8,9,10) 86.9242 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 56 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.554143 0.646710 0.430582 2 1 0 0.333788 1.066214 1.421817 3 6 0 -0.682444 0.657209 -0.457605 4 1 0 -0.494536 0.122807 -1.395090 5 1 0 -0.935380 1.697925 -0.698585 6 6 0 -1.901748 0.068444 0.235617 7 8 0 -2.896625 -0.331872 -0.274069 8 8 0 0.989882 -0.660463 0.785442 9 8 0 1.180240 -1.448097 -0.421446 10 1 0 2.100074 -1.222080 -0.656452 11 8 0 1.560778 1.371882 -0.235273 12 1 0 2.290522 1.535278 0.384702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098676 0.000000 3 C 1.522542 2.175371 0.000000 4 H 2.169627 3.084008 1.095342 0.000000 5 H 2.144470 2.550677 1.097787 1.777768 0.000000 6 C 2.530573 2.720337 1.521151 2.154624 2.112299 7 O 3.655401 3.907204 2.431988 2.689508 2.854255 8 O 1.422847 1.953675 2.465381 2.751678 3.386881 9 O 2.346521 3.230458 2.811265 2.494112 3.801329 10 H 2.657804 3.560233 3.363581 3.014350 4.212147 11 O 1.408030 2.084439 2.364790 2.670146 2.559642 12 H 1.951069 2.263722 3.212322 3.594340 3.406817 6 7 8 9 10 6 C 0.000000 7 O 1.187356 0.000000 8 O 3.032348 4.041717 0.000000 9 O 3.497181 4.229480 1.453678 0.000000 10 H 4.298350 5.089763 1.904468 0.975913 0.000000 11 O 3.729580 4.772078 2.344825 2.851622 2.682698 12 H 4.443979 5.552182 2.583319 3.283767 2.953523 11 12 11 O 0.000000 12 H 0.971387 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.646570 -0.566948 0.407332 2 1 0 -0.504723 -0.998744 1.407592 3 6 0 0.638370 -0.632963 -0.406734 4 1 0 0.531051 -0.088043 -1.350831 5 1 0 0.856439 -1.683750 -0.637880 6 6 0 1.840750 -0.103488 0.359973 7 8 0 2.881450 0.251208 -0.088300 8 8 0 -1.041256 0.758257 0.742816 9 8 0 -1.123382 1.556914 -0.469035 10 1 0 -2.037279 1.374673 -0.758839 11 8 0 -1.644831 -1.242676 -0.320278 12 1 0 -2.416634 -1.373365 0.254903 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102593 1.6852460 1.3826487 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 304.4817057308 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 304.4770612167 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 1.02D-05 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.094735574 A.U. after 18 cycles NFock= 18 Conv=0.78D-08 -V/T= 2.0061 = 0.0000 = 0.0000 = 0.5000 = 0.7536 S= 0.5018 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7536, after 0.7500 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33638 -19.32704 -19.30168 -19.29365 -10.41985 Alpha occ. eigenvalues -- -10.39067 -10.33115 -1.24905 -1.19728 -1.16376 Alpha occ. eigenvalues -- -1.03074 -0.89848 -0.75732 -0.68648 -0.62985 Alpha occ. eigenvalues -- -0.62743 -0.61036 -0.56154 -0.55390 -0.54183 Alpha occ. eigenvalues -- -0.53251 -0.50555 -0.47767 -0.45539 -0.43114 Alpha occ. eigenvalues -- -0.40034 -0.39557 -0.28765 Alpha virt. eigenvalues -- 0.02014 0.03427 0.03557 0.03984 0.04912 Alpha virt. eigenvalues -- 0.06139 0.07108 0.07817 0.09107 0.10046 Alpha virt. eigenvalues -- 0.10446 0.10808 0.12034 0.12574 0.12833 Alpha virt. eigenvalues -- 0.13511 0.15012 0.15257 0.15429 0.17523 Alpha virt. eigenvalues -- 0.18325 0.18993 0.19600 0.20147 0.20261 Alpha virt. eigenvalues -- 0.21761 0.22547 0.22819 0.23761 0.25185 Alpha virt. eigenvalues -- 0.25424 0.26031 0.26379 0.26930 0.27829 Alpha virt. eigenvalues -- 0.28000 0.28940 0.30213 0.30886 0.31109 Alpha virt. eigenvalues -- 0.32243 0.33190 0.33498 0.34452 0.35182 Alpha virt. eigenvalues -- 0.35631 0.35924 0.36391 0.38197 0.39327 Alpha virt. eigenvalues -- 0.40289 0.40510 0.41118 0.41848 0.42458 Alpha virt. eigenvalues -- 0.43292 0.44184 0.44664 0.45254 0.46119 Alpha virt. eigenvalues -- 0.46507 0.47059 0.48119 0.49597 0.50060 Alpha virt. eigenvalues -- 0.51513 0.51891 0.52613 0.53404 0.54662 Alpha virt. eigenvalues -- 0.55028 0.56334 0.57933 0.60303 0.61188 Alpha virt. eigenvalues -- 0.62508 0.63055 0.64872 0.66280 0.67503 Alpha virt. eigenvalues -- 0.68197 0.68848 0.70215 0.71418 0.72732 Alpha virt. eigenvalues -- 0.73314 0.74800 0.75084 0.76278 0.76820 Alpha virt. eigenvalues -- 0.78990 0.79343 0.80068 0.80979 0.81621 Alpha virt. eigenvalues -- 0.83453 0.83894 0.84096 0.86843 0.87483 Alpha virt. eigenvalues -- 0.88149 0.88611 0.90833 0.91335 0.91930 Alpha virt. eigenvalues -- 0.93140 0.93191 0.93608 0.94769 0.95557 Alpha virt. eigenvalues -- 0.96198 0.96805 0.98762 0.99139 0.99859 Alpha virt. eigenvalues -- 1.01615 1.02309 1.03065 1.04087 1.04821 Alpha virt. eigenvalues -- 1.06462 1.06899 1.08578 1.09662 1.09933 Alpha virt. eigenvalues -- 1.11465 1.12576 1.14224 1.15045 1.15478 Alpha virt. eigenvalues -- 1.17056 1.18132 1.18184 1.20350 1.21389 Alpha virt. eigenvalues -- 1.22425 1.24181 1.25909 1.26955 1.28585 Alpha virt. eigenvalues -- 1.29021 1.31157 1.32423 1.34336 1.35235 Alpha virt. eigenvalues -- 1.35506 1.35830 1.38718 1.39073 1.39850 Alpha virt. eigenvalues -- 1.41045 1.41764 1.42524 1.43972 1.45362 Alpha virt. eigenvalues -- 1.46458 1.47492 1.48801 1.50259 1.51424 Alpha virt. eigenvalues -- 1.52772 1.53993 1.54953 1.55461 1.58412 Alpha virt. eigenvalues -- 1.59634 1.60997 1.61762 1.63530 1.64898 Alpha virt. eigenvalues -- 1.65692 1.66990 1.67832 1.71698 1.72455 Alpha virt. eigenvalues -- 1.73776 1.74700 1.75755 1.77300 1.80299 Alpha virt. eigenvalues -- 1.80672 1.82197 1.84721 1.85109 1.86699 Alpha virt. eigenvalues -- 1.87223 1.89732 1.92193 1.93268 1.95641 Alpha virt. eigenvalues -- 1.97597 2.02947 2.04227 2.05532 2.06180 Alpha virt. eigenvalues -- 2.09096 2.09693 2.11499 2.13892 2.14505 Alpha virt. eigenvalues -- 2.15698 2.17503 2.18937 2.22974 2.24268 Alpha virt. eigenvalues -- 2.26464 2.27765 2.29824 2.29932 2.32536 Alpha virt. eigenvalues -- 2.34547 2.36232 2.36697 2.38236 2.39184 Alpha virt. eigenvalues -- 2.40081 2.42673 2.43517 2.45479 2.47451 Alpha virt. eigenvalues -- 2.50584 2.54255 2.56004 2.58839 2.60512 Alpha virt. eigenvalues -- 2.61381 2.62973 2.65256 2.65445 2.66228 Alpha virt. eigenvalues -- 2.69528 2.70670 2.71451 2.72094 2.77487 Alpha virt. eigenvalues -- 2.78176 2.81084 2.82075 2.85129 2.85621 Alpha virt. eigenvalues -- 2.86986 2.89009 2.92403 2.95046 2.97052 Alpha virt. eigenvalues -- 2.97305 2.99980 3.02744 3.04822 3.07126 Alpha virt. eigenvalues -- 3.12680 3.13442 3.15239 3.19036 3.23016 Alpha virt. eigenvalues -- 3.24378 3.29422 3.31093 3.33922 3.35286 Alpha virt. eigenvalues -- 3.36454 3.41883 3.42572 3.43380 3.47906 Alpha virt. eigenvalues -- 3.49111 3.50502 3.50817 3.54412 3.57115 Alpha virt. eigenvalues -- 3.59089 3.61016 3.62258 3.64273 3.65402 Alpha virt. eigenvalues -- 3.67776 3.71899 3.75169 3.76133 3.80214 Alpha virt. eigenvalues -- 3.82333 3.84055 3.85768 3.88185 3.89016 Alpha virt. eigenvalues -- 3.92304 3.95256 3.96325 4.00236 4.03746 Alpha virt. eigenvalues -- 4.05803 4.08079 4.09749 4.12235 4.13275 Alpha virt. eigenvalues -- 4.15848 4.17017 4.21563 4.24988 4.26104 Alpha virt. eigenvalues -- 4.27643 4.28217 4.28908 4.32572 4.36553 Alpha virt. eigenvalues -- 4.37298 4.39528 4.43324 4.45909 4.46841 Alpha virt. eigenvalues -- 4.51103 4.54137 4.55737 4.61482 4.62171 Alpha virt. eigenvalues -- 4.64156 4.68305 4.70826 4.76843 4.80811 Alpha virt. eigenvalues -- 4.83397 4.84777 4.85478 4.91470 4.91816 Alpha virt. eigenvalues -- 4.93879 4.97660 5.00947 5.05611 5.07476 Alpha virt. eigenvalues -- 5.10437 5.11853 5.14154 5.18532 5.21466 Alpha virt. eigenvalues -- 5.23895 5.25090 5.31120 5.32513 5.34667 Alpha virt. eigenvalues -- 5.36143 5.49938 5.55335 5.61709 5.70939 Alpha virt. eigenvalues -- 5.77922 5.78660 5.82639 5.91861 6.05082 Alpha virt. eigenvalues -- 6.07625 6.20239 6.20612 6.22746 6.25702 Alpha virt. eigenvalues -- 6.30458 6.33275 6.42712 6.44507 6.50194 Alpha virt. eigenvalues -- 6.50767 6.52366 6.53210 6.55496 6.56979 Alpha virt. eigenvalues -- 6.59988 6.63289 6.68790 6.74789 6.78836 Alpha virt. eigenvalues -- 6.79485 6.82742 6.83470 6.85007 6.86688 Alpha virt. eigenvalues -- 6.90344 6.92569 6.93727 6.94493 6.95352 Alpha virt. eigenvalues -- 6.99003 7.01981 7.03017 7.07541 7.09435 Alpha virt. eigenvalues -- 7.13742 7.16641 7.19491 7.21552 7.26884 Alpha virt. eigenvalues -- 7.29160 7.29901 7.32464 7.45559 7.47291 Alpha virt. eigenvalues -- 7.59268 7.65124 7.71073 7.81585 8.09007 Alpha virt. eigenvalues -- 8.12076 8.31822 14.26652 14.64652 14.82261 Alpha virt. eigenvalues -- 15.02220 15.65018 17.08948 18.02421 Beta occ. eigenvalues -- -19.33635 -19.32702 -19.29442 -19.29362 -10.41990 Beta occ. eigenvalues -- -10.38233 -10.32814 -1.24898 -1.18016 -1.16371 Beta occ. eigenvalues -- -1.03057 -0.88941 -0.75170 -0.68059 -0.62601 Beta occ. eigenvalues -- -0.61343 -0.60777 -0.54957 -0.54135 -0.53417 Beta occ. eigenvalues -- -0.52725 -0.47510 -0.47045 -0.44304 -0.43092 Beta occ. eigenvalues -- -0.39950 -0.39508 Beta virt. eigenvalues -- -0.00532 0.02237 0.03772 0.04658 0.04965 Beta virt. eigenvalues -- 0.05533 0.06735 0.07362 0.08215 0.09349 Beta virt. eigenvalues -- 0.10511 0.11057 0.11546 0.12352 0.13067 Beta virt. eigenvalues -- 0.13432 0.14159 0.15368 0.15417 0.15807 Beta virt. eigenvalues -- 0.17793 0.18595 0.19393 0.19968 0.20339 Beta virt. eigenvalues -- 0.20547 0.21992 0.22702 0.23490 0.24062 Beta virt. eigenvalues -- 0.25435 0.25885 0.26282 0.26646 0.27272 Beta virt. eigenvalues -- 0.28134 0.28347 0.29260 0.30401 0.31106 Beta virt. eigenvalues -- 0.31140 0.32638 0.33297 0.33722 0.34519 Beta virt. eigenvalues -- 0.35342 0.35716 0.36255 0.36539 0.38400 Beta virt. eigenvalues -- 0.39649 0.40559 0.40805 0.41380 0.42219 Beta virt. eigenvalues -- 0.42619 0.43380 0.44345 0.44861 0.45362 Beta virt. eigenvalues -- 0.46274 0.46595 0.47389 0.48465 0.49797 Beta virt. eigenvalues -- 0.50242 0.51589 0.52111 0.52701 0.53735 Beta virt. eigenvalues -- 0.55031 0.55154 0.56482 0.58102 0.60418 Beta virt. eigenvalues -- 0.61355 0.62612 0.63185 0.65219 0.66589 Beta virt. eigenvalues -- 0.67639 0.68472 0.69076 0.70319 0.71508 Beta virt. eigenvalues -- 0.72937 0.73409 0.74984 0.75146 0.76425 Beta virt. eigenvalues -- 0.76872 0.79101 0.79714 0.80223 0.81234 Beta virt. eigenvalues -- 0.81716 0.83573 0.84047 0.84199 0.86950 Beta virt. eigenvalues -- 0.87631 0.88250 0.88666 0.90804 0.91466 Beta virt. eigenvalues -- 0.92030 0.93342 0.93409 0.93705 0.94891 Beta virt. eigenvalues -- 0.95741 0.96428 0.97045 0.99152 0.99196 Beta virt. eigenvalues -- 1.00087 1.01879 1.02422 1.03217 1.04236 Beta virt. eigenvalues -- 1.04848 1.06608 1.07240 1.08743 1.09752 Beta virt. eigenvalues -- 1.10179 1.11536 1.12955 1.14353 1.15138 Beta virt. eigenvalues -- 1.15585 1.17149 1.18174 1.18391 1.20473 Beta virt. eigenvalues -- 1.21429 1.22489 1.24235 1.25958 1.27109 Beta virt. eigenvalues -- 1.28657 1.29163 1.31231 1.32472 1.34409 Beta virt. eigenvalues -- 1.35391 1.35560 1.36474 1.38832 1.39118 Beta virt. eigenvalues -- 1.39968 1.41187 1.41932 1.42873 1.44115 Beta virt. eigenvalues -- 1.45495 1.46678 1.47650 1.48788 1.50461 Beta virt. eigenvalues -- 1.51515 1.52904 1.54090 1.55085 1.55859 Beta virt. eigenvalues -- 1.58510 1.59862 1.61270 1.62160 1.63733 Beta virt. eigenvalues -- 1.65088 1.65989 1.67099 1.67943 1.71812 Beta virt. eigenvalues -- 1.72619 1.73882 1.75044 1.75963 1.77477 Beta virt. eigenvalues -- 1.80465 1.80859 1.82384 1.85049 1.85270 Beta virt. eigenvalues -- 1.86939 1.87363 1.89858 1.92494 1.93436 Beta virt. eigenvalues -- 1.95835 1.97837 2.03096 2.04466 2.05739 Beta virt. eigenvalues -- 2.06322 2.09190 2.10058 2.11765 2.14059 Beta virt. eigenvalues -- 2.14661 2.15824 2.17754 2.19007 2.23257 Beta virt. eigenvalues -- 2.24442 2.26597 2.28033 2.30019 2.30414 Beta virt. eigenvalues -- 2.32644 2.34764 2.36461 2.37128 2.38588 Beta virt. eigenvalues -- 2.39453 2.40394 2.42811 2.43930 2.45568 Beta virt. eigenvalues -- 2.47656 2.50753 2.54640 2.56097 2.59034 Beta virt. eigenvalues -- 2.60884 2.61827 2.63303 2.65581 2.65970 Beta virt. eigenvalues -- 2.66577 2.69732 2.70814 2.71931 2.72477 Beta virt. eigenvalues -- 2.77695 2.78460 2.81557 2.82275 2.85547 Beta virt. eigenvalues -- 2.85965 2.87209 2.89204 2.92534 2.95360 Beta virt. eigenvalues -- 2.97291 2.97578 3.00158 3.02931 3.05267 Beta virt. eigenvalues -- 3.07282 3.12963 3.13966 3.15443 3.20014 Beta virt. eigenvalues -- 3.23674 3.24654 3.30301 3.32144 3.34483 Beta virt. eigenvalues -- 3.35785 3.37102 3.42472 3.44183 3.45044 Beta virt. eigenvalues -- 3.48731 3.50396 3.52344 3.53100 3.55570 Beta virt. eigenvalues -- 3.58682 3.59960 3.61713 3.62789 3.64807 Beta virt. eigenvalues -- 3.66697 3.68578 3.72469 3.75565 3.76630 Beta virt. eigenvalues -- 3.80692 3.82603 3.84504 3.85941 3.88446 Beta virt. eigenvalues -- 3.89401 3.92630 3.95688 3.96515 4.00674 Beta virt. eigenvalues -- 4.03936 4.06142 4.08445 4.10223 4.12646 Beta virt. eigenvalues -- 4.13660 4.16167 4.17385 4.21826 4.25678 Beta virt. eigenvalues -- 4.26325 4.27960 4.28664 4.29243 4.33232 Beta virt. eigenvalues -- 4.36811 4.37495 4.39886 4.43479 4.46360 Beta virt. eigenvalues -- 4.47003 4.51376 4.54386 4.56014 4.61773 Beta virt. eigenvalues -- 4.62394 4.64372 4.68987 4.71234 4.76998 Beta virt. eigenvalues -- 4.81378 4.83675 4.85041 4.85764 4.91674 Beta virt. eigenvalues -- 4.91973 4.94051 4.97787 5.01067 5.06181 Beta virt. eigenvalues -- 5.07590 5.10809 5.12313 5.14413 5.18677 Beta virt. eigenvalues -- 5.21654 5.24280 5.25395 5.31396 5.33005 Beta virt. eigenvalues -- 5.35346 5.36511 5.50141 5.55587 5.61833 Beta virt. eigenvalues -- 5.71161 5.78488 5.78805 5.82748 5.92202 Beta virt. eigenvalues -- 6.05533 6.07683 6.20337 6.22164 6.23754 Beta virt. eigenvalues -- 6.26245 6.30487 6.33391 6.42752 6.44580 Beta virt. eigenvalues -- 6.50245 6.51054 6.53186 6.53551 6.56054 Beta virt. eigenvalues -- 6.57465 6.60204 6.63332 6.68831 6.74891 Beta virt. eigenvalues -- 6.80041 6.80117 6.83466 6.84991 6.85659 Beta virt. eigenvalues -- 6.86918 6.90442 6.92612 6.93748 6.94541 Beta virt. eigenvalues -- 6.97078 6.99040 7.02100 7.03096 7.07580 Beta virt. eigenvalues -- 7.10245 7.13980 7.16738 7.20085 7.21699 Beta virt. eigenvalues -- 7.26972 7.30174 7.31270 7.33423 7.45600 Beta virt. eigenvalues -- 7.47415 7.59284 7.65130 7.71095 7.81600 Beta virt. eigenvalues -- 8.09013 8.12081 8.31828 14.26695 14.65210 Beta virt. eigenvalues -- 14.83445 15.02744 15.65072 17.09218 18.02622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180131 0.338032 -0.063377 -0.097246 0.019257 -0.026339 2 H 0.338032 0.373556 -0.049858 0.003531 -0.000386 -0.027783 3 C -0.063377 -0.049858 5.637606 0.366436 0.398645 -0.098225 4 H -0.097246 0.003531 0.366436 0.482741 -0.030114 0.036767 5 H 0.019257 -0.000386 0.398645 -0.030114 0.371477 -0.031506 6 C -0.026339 -0.027783 -0.098225 0.036767 -0.031506 5.938016 7 O 0.027042 0.003002 -0.019286 0.017995 -0.007898 0.098845 8 O -0.021816 0.022666 0.024848 0.001154 -0.005493 -0.010542 9 O 0.008856 -0.008396 -0.020396 -0.025382 0.006346 0.005971 10 H -0.012660 -0.001434 0.010532 -0.004072 -0.000036 -0.001299 11 O 0.014919 -0.037007 0.015403 0.004352 -0.006195 0.018938 12 H 0.036461 -0.000287 -0.000854 -0.002018 -0.001065 -0.000388 7 8 9 10 11 12 1 C 0.027042 -0.021816 0.008856 -0.012660 0.014919 0.036461 2 H 0.003002 0.022666 -0.008396 -0.001434 -0.037007 -0.000287 3 C -0.019286 0.024848 -0.020396 0.010532 0.015403 -0.000854 4 H 0.017995 0.001154 -0.025382 -0.004072 0.004352 -0.002018 5 H -0.007898 -0.005493 0.006346 -0.000036 -0.006195 -0.001065 6 C 0.098845 -0.010542 0.005971 -0.001299 0.018938 -0.000388 7 O 8.381482 0.000622 -0.002269 -0.000048 -0.001317 0.000179 8 O 0.000622 8.569338 -0.189324 0.038139 -0.040437 -0.005512 9 O -0.002269 -0.189324 8.295109 0.217065 0.001393 0.001633 10 H -0.000048 0.038139 0.217065 0.543549 0.023880 -0.000099 11 O -0.001317 -0.040437 0.001393 0.023880 8.364966 0.200430 12 H 0.000179 -0.005512 0.001633 -0.000099 0.200430 0.636078 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.049200 0.002308 0.027266 -0.011604 0.007663 -0.084712 2 H 0.002308 -0.017957 -0.002363 -0.003919 -0.000750 0.001929 3 C 0.027266 -0.002363 0.254748 -0.042178 0.005628 -0.124642 4 H -0.011604 -0.003919 -0.042178 0.019281 -0.003763 0.068475 5 H 0.007663 -0.000750 0.005628 -0.003763 -0.008685 -0.012278 6 C -0.084712 0.001929 -0.124642 0.068475 -0.012278 0.991427 7 O 0.006617 0.000593 0.010066 -0.004846 0.001953 -0.192420 8 O 0.000080 -0.000043 -0.000998 -0.000345 -0.000393 0.002777 9 O -0.000769 -0.000696 0.001780 -0.001208 0.000110 -0.000945 10 H 0.001515 -0.000003 -0.000117 -0.000528 -0.000008 -0.001170 11 O -0.006577 0.002037 0.000107 0.003031 -0.001350 0.002806 12 H -0.004021 0.002316 0.001687 0.000854 0.000172 0.000449 7 8 9 10 11 12 1 C 0.006617 0.000080 -0.000769 0.001515 -0.006577 -0.004021 2 H 0.000593 -0.000043 -0.000696 -0.000003 0.002037 0.002316 3 C 0.010066 -0.000998 0.001780 -0.000117 0.000107 0.001687 4 H -0.004846 -0.000345 -0.001208 -0.000528 0.003031 0.000854 5 H 0.001953 -0.000393 0.000110 -0.000008 -0.001350 0.000172 6 C -0.192420 0.002777 -0.000945 -0.001170 0.002806 0.000449 7 O 0.408848 -0.000364 0.000119 0.000024 -0.000083 0.000032 8 O -0.000364 0.002503 0.000489 -0.000073 -0.000700 -0.000837 9 O 0.000119 0.000489 0.000597 0.000408 0.000262 0.000281 10 H 0.000024 -0.000073 0.000408 -0.000536 -0.000195 -0.000003 11 O -0.000083 -0.000700 0.000262 -0.000195 0.000534 0.001947 12 H 0.000032 -0.000837 0.000281 -0.000003 0.001947 -0.001729 Mulliken charges and spin densities: 1 2 1 C 0.596740 -0.013034 2 H 0.384365 -0.016546 3 C -0.201475 0.130985 4 H 0.245857 0.023251 5 H 0.286969 -0.011700 6 C 0.097545 0.651695 7 O -0.498349 0.230541 8 O -0.383644 0.002096 9 O -0.290606 0.000428 10 H 0.186482 -0.000685 11 O -0.559326 0.001821 12 H 0.135443 0.001148 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.981104 -0.029581 3 C 0.331351 0.142536 6 C 0.097545 0.651695 7 O -0.498349 0.230541 8 O -0.383644 0.002096 9 O -0.104124 -0.000257 11 O -0.423883 0.002969 Electronic spatial extent (au): = 830.0575 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4791 Y= -2.2677 Z= -0.0996 Tot= 4.1541 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9705 YY= -41.2016 ZZ= -40.4072 XY= -1.4765 XZ= -1.0513 YZ= -3.5842 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1107 YY= -0.3418 ZZ= 0.4525 XY= -1.4765 XZ= -1.0513 YZ= -3.5842 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -61.1543 YYY= -0.4455 ZZZ= -3.6757 XYY= -3.1922 XXY= -3.2492 XXZ= -0.6655 XZZ= -4.6907 YZZ= 0.9246 YYZ= 0.4553 XYZ= 8.3001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -657.4660 YYYY= -247.4739 ZZZZ= -101.5037 XXXY= -3.3740 XXXZ= 1.4248 YYYX= -0.3387 YYYZ= -4.2253 ZZZX= -3.9315 ZZZY= -5.9176 XXYY= -128.7935 XXZZ= -125.3301 YYZZ= -55.4724 XXYZ= -15.4608 YYXZ= -2.6380 ZZXY= -1.2912 N-N= 3.044770612167D+02 E-N=-1.591556424594D+03 KE= 4.155557513439D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00155 -1.74685 -0.62332 -0.58269 2 H(1) -0.00002 -0.09729 -0.03472 -0.03245 3 C(13) 0.11616 130.58356 46.59546 43.55799 4 H(1) 0.00471 21.07291 7.51934 7.02917 5 H(1) -0.00154 -6.88325 -2.45611 -2.29600 6 C(13) 0.29393 330.43292 117.90668 110.22056 7 O(17) 0.05066 -30.71115 -10.95850 -10.24414 8 O(17) 0.00090 -0.54508 -0.19450 -0.18182 9 O(17) 0.00039 -0.23571 -0.08411 -0.07863 10 H(1) -0.00001 -0.04009 -0.01431 -0.01337 11 O(17) 0.00496 -3.00471 -1.07216 -1.00226 12 H(1) 0.00021 0.93881 0.33499 0.31315 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015143 -0.007212 -0.007931 2 Atom 0.008669 -0.005281 -0.003388 3 Atom 0.090269 -0.075086 -0.015183 4 Atom -0.003871 -0.007541 0.011412 5 Atom -0.008342 0.016194 -0.007852 6 Atom -0.340448 -0.323193 0.663641 7 Atom -0.632577 -0.727377 1.359954 8 Atom 0.004901 -0.001402 -0.003499 9 Atom 0.001711 -0.000593 -0.001118 10 Atom 0.002421 -0.001029 -0.001391 11 Atom 0.001945 -0.001820 -0.000125 12 Atom 0.002923 -0.001331 -0.001592 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.003184 0.005959 -0.000860 2 Atom 0.006497 -0.005232 -0.002115 3 Atom 0.091750 0.137671 0.066222 4 Atom 0.004052 0.012980 -0.008934 5 Atom 0.006394 0.008658 0.013238 6 Atom -0.012620 -0.088040 0.028239 7 Atom 0.065802 0.256754 0.228187 8 Atom -0.001266 0.000759 0.004150 9 Atom -0.004988 0.000653 0.002453 10 Atom -0.001783 0.001138 -0.000390 11 Atom 0.002559 -0.001295 -0.001420 12 Atom 0.001334 -0.000044 0.000017 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0103 -1.381 -0.493 -0.461 -0.2564 0.4970 0.8290 1 C(13) Bbb -0.0066 -0.892 -0.318 -0.298 0.0141 0.8595 -0.5109 Bcc 0.0169 2.273 0.811 0.758 0.9665 0.1193 0.2274 Baa -0.0078 -4.182 -1.492 -1.395 -0.3611 0.9324 0.0185 2 H(1) Bbb -0.0053 -2.834 -1.011 -0.945 0.3075 0.1003 0.9462 Bcc 0.0132 7.017 2.504 2.341 0.8804 0.3474 -0.3229 Baa -0.1181 -15.849 -5.655 -5.287 -0.1178 0.8993 -0.4211 3 C(13) Bbb -0.1092 -14.651 -5.228 -4.887 -0.6269 0.2615 0.7339 Bcc 0.2273 30.500 10.883 10.174 0.7702 0.3504 0.5330 Baa -0.0179 -9.574 -3.416 -3.194 -0.6131 0.6384 0.4654 4 H(1) Bbb -0.0022 -1.161 -0.414 -0.387 0.6591 0.7381 -0.1443 Bcc 0.0201 10.735 3.831 3.581 0.4356 -0.2182 0.8733 Baa -0.0177 -9.437 -3.367 -3.148 -0.5920 -0.1939 0.7822 5 H(1) Bbb -0.0071 -3.772 -1.346 -1.258 0.7567 -0.4678 0.4567 Bcc 0.0248 13.209 4.713 4.406 0.2774 0.8623 0.4237 Baa -0.3518 -47.208 -16.845 -15.747 0.9368 0.3425 0.0717 6 C(13) Bbb -0.3204 -42.989 -15.340 -14.340 -0.3389 0.9391 -0.0573 Bcc 0.6722 90.197 32.185 30.087 -0.0869 0.0294 0.9958 Baa -0.7661 55.437 19.781 18.492 -0.3488 0.9354 -0.0583 7 O(17) Bbb -0.6520 47.182 16.836 15.738 0.9285 0.3365 -0.1567 Bcc 1.4182 -102.618 -36.617 -34.230 0.1269 0.1088 0.9859 Baa -0.0069 0.499 0.178 0.166 -0.1163 -0.6159 0.7792 8 O(17) Bbb 0.0017 -0.126 -0.045 -0.042 0.1556 0.7636 0.6267 Bcc 0.0051 -0.372 -0.133 -0.124 0.9810 -0.1941 -0.0070 Baa -0.0058 0.416 0.148 0.139 0.5219 0.7212 -0.4554 9 O(17) Bbb -0.0001 0.006 0.002 0.002 0.4046 0.2606 0.8765 Bcc 0.0058 -0.422 -0.151 -0.141 0.7509 -0.6418 -0.1558 Baa -0.0018 -0.977 -0.349 -0.326 0.4453 0.7549 -0.4815 10 H(1) Bbb -0.0016 -0.875 -0.312 -0.292 -0.0002 0.5378 0.8431 Bcc 0.0035 1.853 0.661 0.618 0.8954 -0.3753 0.2396 Baa -0.0033 0.238 0.085 0.079 -0.3756 0.8932 0.2471 11 O(17) Bbb -0.0007 0.054 0.019 0.018 0.4695 -0.0464 0.8817 Bcc 0.0040 -0.291 -0.104 -0.097 0.7990 0.4472 -0.4020 Baa -0.0017 -0.918 -0.328 -0.306 -0.2715 0.9383 -0.2144 12 H(1) Bbb -0.0016 -0.846 -0.302 -0.282 -0.0521 0.2081 0.9767 Bcc 0.0033 1.764 0.630 0.589 0.9610 0.2763 -0.0076 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005636153 -0.003004291 -0.001349685 2 1 0.000257399 -0.000832247 -0.002954307 3 6 0.000977316 0.000419637 0.000177866 4 1 -0.000685883 0.001458164 0.003440178 5 1 0.000591795 -0.003785249 0.001325345 6 6 -0.017236401 -0.006717972 -0.012976460 7 8 0.021305968 0.008559392 0.010909943 8 8 -0.000896254 -0.000867797 -0.016025458 9 8 0.008585848 0.012006954 0.010811913 10 1 -0.011255771 -0.002204340 0.002984463 11 8 0.002454428 -0.002547502 0.011062590 12 1 -0.009734595 -0.002484748 -0.007406387 ------------------------------------------------------------------- Cartesian Forces: Max 0.021305968 RMS 0.007932483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025421612 RMS 0.005765766 Search for a local minimum. Step number 1 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00468 0.00486 0.00585 0.01390 0.01586 Eigenvalues --- 0.04723 0.05606 0.05723 0.05825 0.09618 Eigenvalues --- 0.11447 0.13875 0.16000 0.16000 0.19029 Eigenvalues --- 0.20845 0.22068 0.25000 0.25000 0.30123 Eigenvalues --- 0.30256 0.33829 0.33928 0.34203 0.37767 Eigenvalues --- 0.42034 0.44315 0.52187 0.53095 1.11442 RFO step: Lambda=-2.75709904D-03 EMin= 4.67761549D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03348030 RMS(Int)= 0.00071945 Iteration 2 RMS(Cart)= 0.00061320 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07620 -0.00303 0.00000 -0.00890 -0.00890 2.06730 R2 2.87719 -0.00570 0.00000 -0.01876 -0.01876 2.85843 R3 2.68879 -0.00986 0.00000 -0.02330 -0.02330 2.66550 R4 2.66079 -0.00953 0.00000 -0.02136 -0.02136 2.63943 R5 2.06990 -0.00377 0.00000 -0.01095 -0.01095 2.05895 R6 2.07452 -0.00402 0.00000 -0.01174 -0.01174 2.06278 R7 2.87456 -0.00492 0.00000 -0.01610 -0.01610 2.85846 R8 2.24378 -0.02542 0.00000 -0.02276 -0.02276 2.22102 R9 2.74705 -0.01711 0.00000 -0.04498 -0.04498 2.70207 R10 1.84421 -0.01184 0.00000 -0.02257 -0.02257 1.82164 R11 1.83565 -0.01246 0.00000 -0.02334 -0.02334 1.81231 A1 1.93990 -0.00005 0.00000 -0.00052 -0.00051 1.93939 A2 1.75910 0.00048 0.00000 0.00587 0.00586 1.76497 A3 1.95346 0.00017 0.00000 0.00277 0.00276 1.95622 A4 1.98292 -0.00066 0.00000 -0.00455 -0.00456 1.97836 A5 1.87678 -0.00020 0.00000 -0.00291 -0.00292 1.87386 A6 1.95213 0.00030 0.00000 -0.00011 -0.00013 1.95199 A7 1.93541 0.00009 0.00000 0.00037 0.00036 1.93577 A8 1.89835 0.00023 0.00000 0.00185 0.00185 1.90019 A9 1.96330 -0.00055 0.00000 -0.00361 -0.00361 1.95969 A10 1.89038 0.00023 0.00000 0.00496 0.00495 1.89533 A11 1.91635 0.00007 0.00000 -0.00148 -0.00149 1.91486 A12 1.85697 -0.00004 0.00000 -0.00177 -0.00177 1.85520 A13 2.22244 0.00000 0.00000 -0.00001 -0.00001 2.22243 A14 1.90796 -0.00228 0.00000 -0.00902 -0.00902 1.89894 A15 1.76998 -0.00078 0.00000 -0.00478 -0.00478 1.76520 A16 1.89852 -0.00141 0.00000 -0.00866 -0.00866 1.88986 D1 -3.01377 0.00016 0.00000 -0.00218 -0.00218 -3.01596 D2 1.19242 -0.00032 0.00000 -0.00964 -0.00965 1.18278 D3 -0.86013 -0.00009 0.00000 -0.00648 -0.00648 -0.86661 D4 -1.04434 0.00033 0.00000 0.00206 0.00205 -1.04229 D5 -3.12133 -0.00014 0.00000 -0.00541 -0.00541 -3.12674 D6 1.10930 0.00009 0.00000 -0.00224 -0.00225 1.10705 D7 1.12573 0.00012 0.00000 -0.00336 -0.00335 1.12238 D8 -0.95126 -0.00036 0.00000 -0.01082 -0.01082 -0.96208 D9 -3.00382 -0.00013 0.00000 -0.00766 -0.00765 -3.01147 D10 3.02081 -0.00025 0.00000 -0.00366 -0.00367 3.01714 D11 0.94463 -0.00018 0.00000 -0.00451 -0.00450 0.94013 D12 -1.18415 0.00035 0.00000 0.00282 0.00282 -1.18132 D13 0.80372 0.00034 0.00000 0.00384 0.00384 0.80757 D14 2.93903 0.00024 0.00000 0.00297 0.00296 2.94200 D15 -1.15556 -0.00054 0.00000 -0.00498 -0.00498 -1.16054 D16 -2.81856 0.00006 0.00000 0.00164 0.00164 -2.81692 D17 -0.65432 -0.00016 0.00000 -0.00156 -0.00156 -0.65588 D18 1.38771 0.00012 0.00000 0.00255 0.00255 1.39026 D19 1.51711 -0.00067 0.00000 -0.07798 -0.07798 1.43913 Item Value Threshold Converged? Maximum Force 0.025422 0.000002 NO RMS Force 0.005766 0.000001 NO Maximum Displacement 0.134208 0.000006 NO RMS Displacement 0.033449 0.000004 NO Predicted change in Energy=-1.395613D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556788 0.640705 0.430802 2 1 0 0.333742 1.068117 1.412806 3 6 0 -0.667175 0.648942 -0.457932 4 1 0 -0.477609 0.110332 -1.385876 5 1 0 -0.920155 1.682624 -0.700909 6 6 0 -1.880640 0.065878 0.231698 7 8 0 -2.863663 -0.334476 -0.273026 8 8 0 0.979433 -0.656658 0.788275 9 8 0 1.159124 -1.427295 -0.402680 10 1 0 2.042618 -1.151060 -0.671704 11 8 0 1.559895 1.349081 -0.234647 12 1 0 2.276336 1.507766 0.382831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093966 0.000000 3 C 1.512614 2.162684 0.000000 4 H 2.156755 3.067289 1.089549 0.000000 5 H 2.132540 2.533312 1.091575 1.771194 0.000000 6 C 2.512196 2.702404 1.512630 2.141733 2.099085 7 O 3.625719 3.877202 2.413682 2.670121 2.833550 8 O 1.410519 1.944686 2.443141 2.727302 3.361301 9 O 2.309572 3.194421 2.765715 2.451502 3.752857 10 H 2.575583 3.491444 3.260166 2.907352 4.099834 11 O 1.396726 2.072798 2.345185 2.647876 2.545446 12 H 1.926380 2.242277 3.179421 3.558842 3.379737 6 7 8 9 10 6 C 0.000000 7 O 1.175314 0.000000 8 O 3.001975 3.999944 0.000000 9 O 3.445601 4.170597 1.429876 0.000000 10 H 4.205833 4.989725 1.872521 0.963972 0.000000 11 O 3.701536 4.733255 2.325144 2.810181 2.583553 12 H 4.402537 5.499418 2.555596 3.237248 2.869847 11 12 11 O 0.000000 12 H 0.959035 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649417 -0.555252 0.408553 2 1 0 -0.509433 -0.987115 1.403873 3 6 0 0.624446 -0.633026 -0.403374 4 1 0 0.520345 -0.091496 -1.343069 5 1 0 0.837402 -1.680058 -0.626776 6 6 0 1.822338 -0.109231 0.357378 7 8 0 2.853945 0.236111 -0.087469 8 8 0 -1.024696 0.764682 0.734907 9 8 0 -1.090754 1.535650 -0.467502 10 1 0 -1.969396 1.303920 -0.789265 11 8 0 -1.645661 -1.214959 -0.314722 12 1 0 -2.405801 -1.332067 0.258183 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5244439 1.7186606 1.4140042 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.7111649659 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.7065046873 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.54D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002524 0.000291 0.003406 Ang= 0.49 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5018 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096146237 A.U. after 14 cycles NFock= 14 Conv=0.68D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7535 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7535, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000393415 -0.000714399 0.000806285 2 1 -0.000344324 0.000763385 -0.000135277 3 6 -0.000773460 0.000532452 0.000648027 4 1 -0.000201364 0.000190325 0.000066889 5 1 -0.000182578 -0.000073959 0.000059139 6 6 -0.003051820 -0.000972330 -0.002463509 7 8 0.002128079 0.000740051 0.001880555 8 8 -0.001206074 -0.001229283 -0.004684480 9 8 0.002066483 0.002026578 0.004540993 10 1 -0.000189093 -0.001347093 -0.001478792 11 8 0.000929651 -0.000460099 0.001483459 12 1 0.000431084 0.000544372 -0.000723288 ------------------------------------------------------------------- Cartesian Forces: Max 0.004684480 RMS 0.001586647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005020885 RMS 0.001236417 Search for a local minimum. Step number 2 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.41D-03 DEPred=-1.40D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 5.0454D-01 3.3389D-01 Trust test= 1.01D+00 RLast= 1.11D-01 DXMaxT set to 3.34D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00467 0.00486 0.00598 0.01392 0.01586 Eigenvalues --- 0.04757 0.05629 0.05789 0.05834 0.09555 Eigenvalues --- 0.11428 0.13856 0.15888 0.16170 0.18935 Eigenvalues --- 0.20796 0.22083 0.24369 0.25026 0.30170 Eigenvalues --- 0.31021 0.33849 0.34047 0.34369 0.36139 Eigenvalues --- 0.42492 0.45333 0.52409 0.53770 1.07099 RFO step: Lambda=-3.60268483D-04 EMin= 4.67114867D-03 Quartic linear search produced a step of 0.00733. Iteration 1 RMS(Cart)= 0.02594985 RMS(Int)= 0.00034628 Iteration 2 RMS(Cart)= 0.00042837 RMS(Int)= 0.00000784 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000784 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06730 0.00025 -0.00007 -0.00039 -0.00045 2.06685 R2 2.85843 0.00157 -0.00014 0.00289 0.00276 2.86118 R3 2.66550 0.00029 -0.00017 -0.00223 -0.00240 2.66310 R4 2.63943 0.00066 -0.00016 -0.00120 -0.00135 2.63807 R5 2.05895 -0.00019 -0.00008 -0.00193 -0.00201 2.05694 R6 2.06278 -0.00004 -0.00009 -0.00160 -0.00169 2.06109 R7 2.85846 0.00057 -0.00012 -0.00015 -0.00027 2.85819 R8 2.22102 -0.00284 -0.00017 -0.00544 -0.00561 2.21542 R9 2.70207 -0.00268 -0.00033 -0.01281 -0.01314 2.68894 R10 1.82164 -0.00015 -0.00017 -0.00313 -0.00329 1.81835 R11 1.81231 -0.00005 -0.00017 -0.00304 -0.00322 1.80910 A1 1.93939 -0.00112 0.00000 -0.00932 -0.00932 1.93008 A2 1.76497 0.00037 0.00004 0.00350 0.00356 1.76852 A3 1.95622 -0.00017 0.00002 -0.00347 -0.00344 1.95278 A4 1.97836 0.00079 -0.00003 0.00552 0.00549 1.98384 A5 1.87386 0.00108 -0.00002 0.00593 0.00590 1.87976 A6 1.95199 -0.00106 0.00000 -0.00286 -0.00289 1.94910 A7 1.93577 0.00001 0.00000 0.00098 0.00098 1.93675 A8 1.90019 -0.00002 0.00001 0.00053 0.00054 1.90073 A9 1.95969 0.00067 -0.00003 0.00280 0.00278 1.96247 A10 1.89533 -0.00002 0.00004 -0.00046 -0.00042 1.89491 A11 1.91486 -0.00034 -0.00001 -0.00180 -0.00182 1.91305 A12 1.85520 -0.00032 -0.00001 -0.00225 -0.00227 1.85293 A13 2.22243 0.00164 0.00000 0.00660 0.00660 2.22903 A14 1.89894 0.00502 -0.00007 0.01907 0.01900 1.91794 A15 1.76520 0.00364 -0.00004 0.02230 0.02226 1.78746 A16 1.88986 0.00181 -0.00006 0.01027 0.01021 1.90007 D1 -3.01596 -0.00022 -0.00002 -0.01370 -0.01372 -3.02967 D2 1.18278 -0.00018 -0.00007 -0.01407 -0.01413 1.16864 D3 -0.86661 -0.00018 -0.00005 -0.01330 -0.01334 -0.87995 D4 -1.04229 0.00001 0.00002 -0.01192 -0.01192 -1.05421 D5 -3.12674 0.00005 -0.00004 -0.01228 -0.01234 -3.13908 D6 1.10705 0.00006 -0.00002 -0.01151 -0.01154 1.09551 D7 1.12238 -0.00003 -0.00002 -0.00754 -0.00755 1.11483 D8 -0.96208 0.00001 -0.00008 -0.00790 -0.00797 -0.97004 D9 -3.01147 0.00001 -0.00006 -0.00713 -0.00717 -3.01864 D10 3.01714 0.00037 -0.00003 0.03116 0.03115 3.04829 D11 0.94013 0.00110 -0.00003 0.03753 0.03748 0.97761 D12 -1.18132 -0.00010 0.00002 0.02782 0.02784 -1.15348 D13 0.80757 0.00011 0.00003 0.00040 0.00043 0.80799 D14 2.94200 -0.00066 0.00002 -0.00938 -0.00936 2.93264 D15 -1.16054 0.00040 -0.00004 -0.00009 -0.00014 -1.16068 D16 -2.81692 0.00001 0.00001 0.00732 0.00733 -2.80959 D17 -0.65588 0.00024 -0.00001 0.00924 0.00923 -0.64665 D18 1.39026 -0.00013 0.00002 0.00653 0.00655 1.39681 D19 1.43913 0.00022 -0.00057 0.02830 0.02773 1.46686 Item Value Threshold Converged? Maximum Force 0.005021 0.000002 NO RMS Force 0.001236 0.000001 NO Maximum Displacement 0.093957 0.000006 NO RMS Displacement 0.025870 0.000004 NO Predicted change in Energy=-1.813369D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.551864 0.637789 0.422558 2 1 0 0.330561 1.065472 1.404572 3 6 0 -0.680047 0.659455 -0.457409 4 1 0 -0.499107 0.134852 -1.393815 5 1 0 -0.934723 1.695638 -0.683362 6 6 0 -1.890897 0.068459 0.229754 7 8 0 -2.874807 -0.329761 -0.267982 8 8 0 0.972929 -0.660237 0.774432 9 8 0 1.195180 -1.432120 -0.400095 10 1 0 2.092338 -1.184071 -0.643948 11 8 0 1.558003 1.344839 -0.238204 12 1 0 2.277400 1.503641 0.373137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.093728 0.000000 3 C 1.514073 2.157117 0.000000 4 H 2.157938 3.063555 1.088487 0.000000 5 H 2.133552 2.521413 1.090683 1.769338 0.000000 6 C 2.515629 2.703536 1.512490 2.139501 2.096607 7 O 3.626992 3.875370 2.414829 2.669703 2.835261 8 O 1.409249 1.946223 2.447724 2.738677 3.363696 9 O 2.318434 3.200368 2.809706 2.512666 3.794680 10 H 2.613363 3.515784 3.334592 3.002906 4.178203 11 O 1.396009 2.069631 2.350888 2.651642 2.556347 12 H 1.931221 2.246338 3.185742 3.564364 3.386855 6 7 8 9 10 6 C 0.000000 7 O 1.172348 0.000000 8 O 3.004858 4.000114 0.000000 9 O 3.488884 4.218701 1.422924 0.000000 10 H 4.265952 5.054080 1.881297 0.962229 0.000000 11 O 3.707161 4.738668 2.321222 2.805236 2.616396 12 H 4.410782 5.506145 2.558330 3.223008 2.879671 11 12 11 O 0.000000 12 H 0.957333 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.636934 -0.559027 0.405890 2 1 0 -0.490356 -0.988100 1.401205 3 6 0 0.641540 -0.637922 -0.401387 4 1 0 0.536626 -0.113333 -1.349334 5 1 0 0.865561 -1.685363 -0.606987 6 6 0 1.834387 -0.092114 0.351498 7 8 0 2.860945 0.261566 -0.090643 8 8 0 -1.023294 0.757814 0.726264 9 8 0 -1.145473 1.529387 -0.463046 10 1 0 -2.036657 1.316636 -0.757007 11 8 0 -1.631917 -1.229010 -0.308231 12 1 0 -2.391219 -1.353514 0.261370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5247304 1.7059278 1.4016567 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.3300746397 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.3254256782 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.60D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000887 -0.001484 -0.005684 Ang= 0.68 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096230636 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001109530 0.000020723 -0.000108001 2 1 -0.000134001 -0.000214520 0.000488199 3 6 0.000392307 -0.000565055 0.000024443 4 1 0.000230561 -0.000346353 -0.000926448 5 1 -0.000069455 0.000536352 -0.000192063 6 6 0.001750352 0.000792942 0.001285857 7 8 -0.002128388 -0.000954261 -0.000975859 8 8 0.000335341 -0.000915974 0.000539380 9 8 -0.002517188 0.000266724 0.000407799 10 1 0.001178464 0.000832456 -0.000128898 11 8 -0.001103867 0.000209061 -0.001435010 12 1 0.000956342 0.000337905 0.001020601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002517188 RMS 0.000919318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003025054 RMS 0.000797675 Search for a local minimum. Step number 3 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -8.44D-05 DEPred=-1.81D-04 R= 4.65D-01 Trust test= 4.65D-01 RLast= 8.25D-02 DXMaxT set to 3.34D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00464 0.00484 0.00610 0.01578 0.01668 Eigenvalues --- 0.04737 0.05622 0.05812 0.05836 0.09502 Eigenvalues --- 0.11448 0.13867 0.15222 0.16015 0.20076 Eigenvalues --- 0.20674 0.22122 0.24097 0.28452 0.30061 Eigenvalues --- 0.30552 0.33822 0.34019 0.34559 0.36597 Eigenvalues --- 0.42631 0.45353 0.52523 0.55099 1.10233 RFO step: Lambda=-5.13863390D-05 EMin= 4.64052380D-03 Quartic linear search produced a step of -0.34732. Iteration 1 RMS(Cart)= 0.02171298 RMS(Int)= 0.00046852 Iteration 2 RMS(Cart)= 0.00046579 RMS(Int)= 0.00000202 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06685 0.00038 0.00016 0.00075 0.00090 2.06775 R2 2.86118 0.00030 -0.00096 0.00246 0.00151 2.86269 R3 2.66310 -0.00026 0.00083 -0.00095 -0.00012 2.66298 R4 2.63807 0.00037 0.00047 0.00044 0.00091 2.63899 R5 2.05694 0.00100 0.00070 0.00123 0.00192 2.05887 R6 2.06109 0.00057 0.00059 0.00058 0.00117 2.06226 R7 2.85819 0.00051 0.00009 0.00138 0.00147 2.85966 R8 2.21542 0.00252 0.00195 -0.00063 0.00132 2.21674 R9 2.68894 -0.00104 0.00456 -0.00691 -0.00234 2.68659 R10 1.81835 0.00135 0.00114 0.00068 0.00183 1.82018 R11 1.80910 0.00143 0.00112 0.00081 0.00193 1.81103 A1 1.93008 0.00066 0.00324 -0.00170 0.00153 1.93161 A2 1.76852 -0.00001 -0.00124 0.00116 -0.00008 1.76844 A3 1.95278 -0.00001 0.00120 -0.00024 0.00095 1.95373 A4 1.98384 -0.00121 -0.00191 -0.00202 -0.00392 1.97992 A5 1.87976 -0.00050 -0.00205 0.00092 -0.00113 1.87863 A6 1.94910 0.00114 0.00100 0.00178 0.00279 1.95189 A7 1.93675 0.00003 -0.00034 0.00046 0.00012 1.93687 A8 1.90073 0.00006 -0.00019 0.00021 0.00002 1.90076 A9 1.96247 -0.00030 -0.00096 0.00063 -0.00034 1.96213 A10 1.89491 -0.00009 0.00015 -0.00089 -0.00075 1.89416 A11 1.91305 0.00020 0.00063 0.00015 0.00078 1.91382 A12 1.85293 0.00011 0.00079 -0.00066 0.00013 1.85306 A13 2.22903 0.00025 -0.00229 0.00381 0.00152 2.23055 A14 1.91794 -0.00303 -0.00660 0.00147 -0.00513 1.91281 A15 1.78746 -0.00084 -0.00773 0.00735 -0.00038 1.78708 A16 1.90007 -0.00016 -0.00355 0.00445 0.00090 1.90097 D1 -3.02967 0.00010 0.00476 -0.00381 0.00096 -3.02872 D2 1.16864 0.00015 0.00491 -0.00312 0.00179 1.17043 D3 -0.87995 0.00015 0.00463 -0.00282 0.00181 -0.87814 D4 -1.05421 -0.00022 0.00414 -0.00465 -0.00051 -1.05472 D5 -3.13908 -0.00017 0.00429 -0.00396 0.00032 -3.13876 D6 1.09551 -0.00017 0.00401 -0.00366 0.00035 1.09586 D7 1.11483 0.00004 0.00262 -0.00306 -0.00044 1.11439 D8 -0.97004 0.00009 0.00277 -0.00237 0.00040 -0.96965 D9 -3.01864 0.00009 0.00249 -0.00207 0.00042 -3.01822 D10 3.04829 -0.00069 -0.01082 -0.01445 -0.02526 3.02302 D11 0.97761 -0.00090 -0.01302 -0.01219 -0.02521 0.95241 D12 -1.15348 -0.00020 -0.00967 -0.01326 -0.02293 -1.17641 D13 0.80799 -0.00003 -0.00015 -0.00392 -0.00407 0.80392 D14 2.93264 0.00044 0.00325 -0.00557 -0.00232 2.93032 D15 -1.16068 -0.00069 0.00005 -0.00628 -0.00623 -1.16692 D16 -2.80959 0.00005 -0.00255 0.00862 0.00607 -2.80352 D17 -0.64665 0.00001 -0.00320 0.00976 0.00656 -0.64009 D18 1.39681 0.00007 -0.00227 0.00842 0.00615 1.40296 D19 1.46686 -0.00048 -0.00963 -0.04053 -0.05016 1.41671 Item Value Threshold Converged? Maximum Force 0.003025 0.000002 NO RMS Force 0.000798 0.000001 NO Maximum Displacement 0.088801 0.000006 NO RMS Displacement 0.021952 0.000004 NO Predicted change in Energy=-5.661621D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.557831 0.640054 0.428104 2 1 0 0.331946 1.071097 1.408138 3 6 0 -0.670453 0.654427 -0.458432 4 1 0 -0.483633 0.125162 -1.392240 5 1 0 -0.926136 1.689411 -0.691604 6 6 0 -1.883885 0.064635 0.226922 7 8 0 -2.863650 -0.344177 -0.272049 8 8 0 0.975667 -0.657282 0.786064 9 8 0 1.168670 -1.436743 -0.387125 10 1 0 2.045346 -1.161685 -0.676137 11 8 0 1.565062 1.346255 -0.232924 12 1 0 2.281928 1.512803 0.380922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094206 0.000000 3 C 1.514871 2.159282 0.000000 4 H 2.159494 3.066281 1.089505 0.000000 5 H 2.134725 2.524678 1.091300 1.770191 0.000000 6 C 2.516656 2.705207 1.513268 2.141508 2.097825 7 O 3.628424 3.877869 2.417036 2.672001 2.839977 8 O 1.409186 1.946444 2.445212 2.736199 3.362637 9 O 2.313182 3.195674 2.785758 2.485943 3.775415 10 H 2.584244 3.502179 3.274328 2.926519 4.118093 11 O 1.396493 2.071080 2.350959 2.651836 2.556210 12 H 1.932984 2.247823 3.187142 3.566228 3.387207 6 7 8 9 10 6 C 0.000000 7 O 1.173047 0.000000 8 O 3.001806 3.994746 0.000000 9 O 3.456773 4.179300 1.421683 0.000000 10 H 4.214052 4.992981 1.880603 0.963196 0.000000 11 O 3.707997 4.740526 2.323765 2.815312 2.591693 12 H 4.413038 5.509240 2.565099 3.244852 2.885521 11 12 11 O 0.000000 12 H 0.958353 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.649568 -0.555568 0.406496 2 1 0 -0.507303 -0.987094 1.401902 3 6 0 0.628586 -0.642872 -0.401918 4 1 0 0.527535 -0.114778 -1.349508 5 1 0 0.843802 -1.692128 -0.610917 6 6 0 1.826595 -0.109127 0.352980 7 8 0 2.855240 0.243170 -0.087267 8 8 0 -1.020409 0.765390 0.727981 9 8 0 -1.099818 1.541069 -0.460798 10 1 0 -1.970174 1.308517 -0.801603 11 8 0 -1.649622 -1.215938 -0.310438 12 1 0 -2.410664 -1.338637 0.258950 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5147357 1.7161232 1.4084751 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.5735194127 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.5688553618 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.66D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000262 0.001125 0.005313 Ang= -0.62 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096278093 A.U. after 13 cycles NFock= 13 Conv=0.62D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000337122 0.000079045 0.000829996 2 1 0.000019782 0.000015659 0.000023494 3 6 0.000010850 -0.000068932 -0.000281458 4 1 0.000000535 0.000016164 -0.000177324 5 1 -0.000025445 0.000165837 0.000012046 6 6 0.000930557 0.000452004 0.000660377 7 8 -0.000818375 -0.000403341 -0.000495885 8 8 0.000179467 0.000063310 -0.000043107 9 8 -0.000702009 -0.000337589 -0.000080721 10 1 0.000781206 0.000258662 -0.000016321 11 8 -0.000212128 -0.000269901 -0.000808291 12 1 0.000172682 0.000029082 0.000377193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930557 RMS 0.000401791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001034869 RMS 0.000248192 Search for a local minimum. Step number 4 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.75D-05 DEPred=-5.66D-05 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 6.77D-02 DXNew= 5.6154D-01 2.0317D-01 Trust test= 8.38D-01 RLast= 6.77D-02 DXMaxT set to 3.34D-01 ITU= 1 0 1 0 Eigenvalues --- 0.00460 0.00477 0.00689 0.01559 0.02070 Eigenvalues --- 0.04727 0.05687 0.05803 0.05854 0.09444 Eigenvalues --- 0.11451 0.13873 0.15964 0.16572 0.20046 Eigenvalues --- 0.21263 0.22284 0.24302 0.28598 0.29848 Eigenvalues --- 0.30536 0.33856 0.33925 0.34372 0.35543 Eigenvalues --- 0.42483 0.45129 0.52510 0.53570 1.10129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.14512892D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84493 0.15507 Iteration 1 RMS(Cart)= 0.00589452 RMS(Int)= 0.00006551 Iteration 2 RMS(Cart)= 0.00006034 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06775 0.00002 -0.00014 0.00030 0.00016 2.06791 R2 2.86269 0.00009 -0.00023 0.00053 0.00030 2.86299 R3 2.66298 0.00005 0.00002 0.00006 0.00008 2.66305 R4 2.63899 0.00005 -0.00014 0.00033 0.00019 2.63918 R5 2.05887 0.00014 -0.00030 0.00088 0.00058 2.05945 R6 2.06226 0.00016 -0.00018 0.00069 0.00051 2.06277 R7 2.85966 -0.00003 -0.00023 0.00030 0.00008 2.85974 R8 2.21674 0.00103 -0.00020 0.00114 0.00093 2.21767 R9 2.68659 0.00014 0.00036 -0.00021 0.00015 2.68674 R10 1.82018 0.00079 -0.00028 0.00166 0.00137 1.82155 R11 1.81103 0.00038 -0.00030 0.00109 0.00079 1.81182 A1 1.93161 -0.00001 -0.00024 0.00115 0.00091 1.93252 A2 1.76844 0.00000 0.00001 0.00077 0.00078 1.76922 A3 1.95373 0.00021 -0.00015 0.00174 0.00159 1.95532 A4 1.97992 0.00029 0.00061 -0.00071 -0.00011 1.97982 A5 1.87863 -0.00025 0.00018 -0.00192 -0.00175 1.87688 A6 1.95189 -0.00020 -0.00043 -0.00074 -0.00118 1.95072 A7 1.93687 0.00014 -0.00002 0.00075 0.00074 1.93760 A8 1.90076 0.00002 0.00000 -0.00025 -0.00026 1.90050 A9 1.96213 -0.00032 0.00005 -0.00126 -0.00121 1.96092 A10 1.89416 -0.00005 0.00012 -0.00022 -0.00010 1.89406 A11 1.91382 0.00012 -0.00012 0.00091 0.00079 1.91461 A12 1.85306 0.00009 -0.00002 0.00005 0.00003 1.85309 A13 2.23055 -0.00013 -0.00024 -0.00009 -0.00033 2.23022 A14 1.91281 0.00006 0.00080 -0.00176 -0.00096 1.91185 A15 1.78708 -0.00036 0.00006 -0.00227 -0.00221 1.78487 A16 1.90097 -0.00031 -0.00014 -0.00142 -0.00156 1.89941 D1 -3.02872 -0.00003 -0.00015 -0.00196 -0.00211 -3.03083 D2 1.17043 -0.00007 -0.00028 -0.00199 -0.00227 1.16816 D3 -0.87814 -0.00001 -0.00028 -0.00113 -0.00141 -0.87955 D4 -1.05472 0.00013 0.00008 -0.00070 -0.00063 -1.05535 D5 -3.13876 0.00009 -0.00005 -0.00073 -0.00078 -3.13954 D6 1.09586 0.00015 -0.00005 0.00012 0.00007 1.09592 D7 1.11439 -0.00012 0.00007 -0.00357 -0.00350 1.11089 D8 -0.96965 -0.00015 -0.00006 -0.00360 -0.00366 -0.97331 D9 -3.01822 -0.00009 -0.00007 -0.00274 -0.00281 -3.02103 D10 3.02302 0.00017 0.00392 0.00199 0.00591 3.02893 D11 0.95241 0.00005 0.00391 0.00050 0.00441 0.95681 D12 -1.17641 0.00032 0.00356 0.00413 0.00768 -1.16873 D13 0.80392 -0.00001 0.00063 -0.00241 -0.00178 0.80214 D14 2.93032 -0.00007 0.00036 -0.00118 -0.00082 2.92949 D15 -1.16692 -0.00001 0.00097 -0.00396 -0.00299 -1.16991 D16 -2.80352 -0.00001 -0.00094 0.00661 0.00566 -2.79785 D17 -0.64009 0.00003 -0.00102 0.00736 0.00634 -0.63375 D18 1.40296 0.00009 -0.00095 0.00759 0.00664 1.40959 D19 1.41671 0.00022 0.00778 0.01182 0.01960 1.43631 Item Value Threshold Converged? Maximum Force 0.001035 0.000002 NO RMS Force 0.000248 0.000001 NO Maximum Displacement 0.021098 0.000006 NO RMS Displacement 0.005883 0.000004 NO Predicted change in Energy=-7.757059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556356 0.640056 0.427858 2 1 0 0.332350 1.070788 1.408552 3 6 0 -0.672317 0.656716 -0.458366 4 1 0 -0.486603 0.129506 -1.393915 5 1 0 -0.927752 1.692635 -0.688916 6 6 0 -1.884958 0.066241 0.227885 7 8 0 -2.863630 -0.346521 -0.271142 8 8 0 0.973405 -0.658250 0.783376 9 8 0 1.170790 -1.432965 -0.392322 10 1 0 2.056511 -1.168431 -0.665575 11 8 0 1.563535 1.344013 -0.235846 12 1 0 2.281008 1.510169 0.378051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094290 0.000000 3 C 1.515027 2.160138 0.000000 4 H 2.160389 3.067657 1.089813 0.000000 5 H 2.134873 2.524663 1.091571 1.770595 0.000000 6 C 2.515804 2.705466 1.513308 2.142343 2.098076 7 O 3.627429 3.878715 2.417311 2.671606 2.842590 8 O 1.409227 1.947144 2.445294 2.737294 3.362841 9 O 2.312496 3.196077 2.787144 2.488264 3.776403 10 H 2.591656 3.505543 3.289467 2.946616 4.134255 11 O 1.396592 2.072321 2.349665 2.649381 2.556036 12 H 1.932356 2.247722 3.185922 3.564515 3.386422 6 7 8 9 10 6 C 0.000000 7 O 1.173541 0.000000 8 O 3.000617 3.991494 0.000000 9 O 3.459750 4.179903 1.421763 0.000000 10 H 4.225857 5.003888 1.879591 0.963923 0.000000 11 O 3.706731 4.739087 2.322956 2.808975 2.596163 12 H 4.411661 5.507817 2.564401 3.238533 2.883479 11 12 11 O 0.000000 12 H 0.958773 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.647923 -0.556177 0.407861 2 1 0 -0.506105 -0.987907 1.403334 3 6 0 0.629580 -0.644397 -0.401774 4 1 0 0.528176 -0.117819 -1.350523 5 1 0 0.844762 -1.694260 -0.609164 6 6 0 1.827335 -0.109695 0.352930 7 8 0 2.854351 0.247570 -0.088431 8 8 0 -1.018241 0.765219 0.728327 9 8 0 -1.104008 1.537150 -0.462545 10 1 0 -1.984044 1.315417 -0.787379 11 8 0 -1.648076 -1.214463 -0.311043 12 1 0 -2.408954 -1.337627 0.259168 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5197739 1.7159999 1.4091755 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.5820339964 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.5773737034 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.66D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000109 -0.000256 -0.000468 Ang= 0.06 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 ExpMin= 2.53D-02 ExpMax= 1.53D+04 ExpMxC= 5.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 4639 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 4639 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096285544 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000098881 -0.000016263 -0.000021788 2 1 0.000051345 0.000000849 -0.000071916 3 6 -0.000155637 -0.000069831 -0.000121416 4 1 0.000035678 0.000074168 0.000050016 5 1 -0.000000899 0.000001945 0.000059965 6 6 0.000128489 0.000148040 0.000073799 7 8 -0.000090709 -0.000090877 -0.000051878 8 8 -0.000034055 -0.000018038 0.000182668 9 8 0.000141623 -0.000105393 -0.000104060 10 1 -0.000079734 -0.000024795 -0.000010830 11 8 0.000137270 0.000044782 0.000010370 12 1 -0.000034488 0.000055413 0.000005069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000182668 RMS 0.000082877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176251 RMS 0.000062759 Search for a local minimum. Step number 5 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.45D-06 DEPred=-7.76D-06 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 5.6154D-01 7.9171D-02 Trust test= 9.61D-01 RLast= 2.64D-02 DXMaxT set to 3.34D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.00398 0.00473 0.00723 0.01486 0.02112 Eigenvalues --- 0.04671 0.05695 0.05815 0.06588 0.09484 Eigenvalues --- 0.11442 0.13897 0.15937 0.16402 0.20037 Eigenvalues --- 0.21290 0.21751 0.24072 0.28362 0.29807 Eigenvalues --- 0.30609 0.33810 0.34008 0.34654 0.37376 Eigenvalues --- 0.42997 0.46062 0.52989 0.54016 1.08200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.07019090D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.95219 0.04200 0.00581 Iteration 1 RMS(Cart)= 0.00212894 RMS(Int)= 0.00000391 Iteration 2 RMS(Cart)= 0.00000373 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06791 -0.00007 -0.00001 -0.00017 -0.00019 2.06772 R2 2.86299 0.00006 -0.00002 0.00027 0.00025 2.86324 R3 2.66305 0.00016 0.00000 0.00032 0.00031 2.66337 R4 2.63918 0.00012 -0.00001 0.00027 0.00025 2.63943 R5 2.05945 -0.00007 -0.00004 -0.00005 -0.00009 2.05936 R6 2.06277 -0.00001 -0.00003 0.00009 0.00006 2.06283 R7 2.85974 -0.00004 -0.00001 -0.00012 -0.00013 2.85961 R8 2.21767 0.00013 -0.00005 0.00029 0.00024 2.21791 R9 2.68674 0.00018 0.00001 0.00025 0.00026 2.68700 R10 1.82155 -0.00008 -0.00008 0.00016 0.00009 1.82164 R11 1.81182 -0.00001 -0.00005 0.00015 0.00010 1.81192 A1 1.93252 -0.00003 -0.00005 -0.00021 -0.00026 1.93227 A2 1.76922 -0.00002 -0.00004 -0.00015 -0.00019 1.76904 A3 1.95532 -0.00005 -0.00008 -0.00039 -0.00047 1.95485 A4 1.97982 0.00005 0.00003 0.00045 0.00048 1.98029 A5 1.87688 0.00004 0.00009 0.00004 0.00013 1.87701 A6 1.95072 0.00000 0.00004 0.00023 0.00027 1.95099 A7 1.93760 -0.00002 -0.00004 0.00008 0.00005 1.93765 A8 1.90050 -0.00001 0.00001 -0.00031 -0.00030 1.90020 A9 1.96092 -0.00006 0.00006 -0.00058 -0.00052 1.96041 A10 1.89406 0.00001 0.00001 0.00015 0.00016 1.89422 A11 1.91461 0.00007 -0.00004 0.00084 0.00080 1.91541 A12 1.85309 0.00001 0.00000 -0.00019 -0.00020 1.85289 A13 2.23022 0.00001 0.00001 0.00005 0.00005 2.23028 A14 1.91185 0.00014 0.00008 0.00020 0.00028 1.91213 A15 1.78487 0.00005 0.00011 -0.00014 -0.00003 1.78484 A16 1.89941 0.00001 0.00007 -0.00027 -0.00020 1.89921 D1 -3.03083 -0.00003 0.00010 -0.00283 -0.00274 -3.03356 D2 1.16816 -0.00003 0.00010 -0.00287 -0.00277 1.16539 D3 -0.87955 0.00000 0.00006 -0.00209 -0.00203 -0.88158 D4 -1.05535 -0.00005 0.00003 -0.00288 -0.00285 -1.05819 D5 -3.13954 -0.00005 0.00004 -0.00292 -0.00288 3.14076 D6 1.09592 -0.00002 -0.00001 -0.00213 -0.00214 1.09378 D7 1.11089 0.00002 0.00017 -0.00225 -0.00208 1.10881 D8 -0.97331 0.00002 0.00017 -0.00229 -0.00211 -0.97542 D9 -3.02103 0.00005 0.00013 -0.00150 -0.00137 -3.02240 D10 3.02893 0.00001 -0.00014 0.00077 0.00063 3.02956 D11 0.95681 0.00004 -0.00006 0.00089 0.00083 0.95764 D12 -1.16873 -0.00006 -0.00023 0.00033 0.00009 -1.16864 D13 0.80214 -0.00004 0.00011 -0.00271 -0.00260 0.79954 D14 2.92949 -0.00008 0.00005 -0.00319 -0.00313 2.92636 D15 -1.16991 0.00002 0.00018 -0.00243 -0.00225 -1.17216 D16 -2.79785 0.00002 -0.00031 0.00677 0.00646 -2.79139 D17 -0.63375 0.00000 -0.00034 0.00709 0.00675 -0.62700 D18 1.40959 0.00006 -0.00035 0.00759 0.00724 1.41683 D19 1.43631 -0.00003 -0.00065 -0.00308 -0.00373 1.43258 Item Value Threshold Converged? Maximum Force 0.000176 0.000002 NO RMS Force 0.000063 0.000001 NO Maximum Displacement 0.008355 0.000006 NO RMS Displacement 0.002130 0.000004 NO Predicted change in Energy=-9.033314D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556512 0.640032 0.427367 2 1 0 0.333049 1.071674 1.407675 3 6 0 -0.672413 0.657880 -0.458709 4 1 0 -0.486802 0.132253 -1.395115 5 1 0 -0.927866 1.694252 -0.687339 6 6 0 -1.884583 0.066838 0.227738 7 8 0 -2.861238 -0.350942 -0.271363 8 8 0 0.972287 -0.658530 0.784102 9 8 0 1.169774 -1.434657 -0.390813 10 1 0 2.054567 -1.168536 -0.665690 11 8 0 1.564494 1.342958 -0.236492 12 1 0 2.280912 1.510735 0.378279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094191 0.000000 3 C 1.515159 2.159993 0.000000 4 H 2.160506 3.067621 1.089767 0.000000 5 H 2.134790 2.523211 1.091602 1.770685 0.000000 6 C 2.515422 2.705520 1.513240 2.142830 2.097891 7 O 3.626468 3.878979 2.417390 2.671000 2.844957 8 O 1.409393 1.947068 2.445926 2.739208 3.363228 9 O 2.312973 3.196305 2.788723 2.491600 3.778637 10 H 2.590340 3.504427 3.288626 2.946637 4.134118 11 O 1.396725 2.072036 2.349992 2.648779 2.557055 12 H 1.932379 2.246464 3.185913 3.564460 3.386071 6 7 8 9 10 6 C 0.000000 7 O 1.173668 0.000000 8 O 2.999567 3.988048 0.000000 9 O 3.459218 4.175855 1.421900 0.000000 10 H 4.223892 4.998909 1.879716 0.963969 0.000000 11 O 3.706767 4.738947 2.323419 2.809763 2.594607 12 H 4.411218 5.507230 2.565717 3.240596 2.884371 11 12 11 O 0.000000 12 H 0.958826 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.648472 -0.556028 0.407626 2 1 0 -0.507767 -0.988017 1.403037 3 6 0 0.629244 -0.647267 -0.401587 4 1 0 0.528541 -0.122913 -1.351589 5 1 0 0.843344 -1.697923 -0.606223 6 6 0 1.826942 -0.112524 0.353043 7 8 0 2.852614 0.248551 -0.088679 8 8 0 -1.016381 0.766162 0.728321 9 8 0 -1.101327 1.538689 -0.462387 10 1 0 -1.980586 1.315886 -0.788730 11 8 0 -1.649878 -1.212852 -0.311130 12 1 0 -2.410039 -1.336528 0.260014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5156162 1.7174237 1.4097079 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.5733354115 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.5686738947 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.68D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000085 -0.000002 0.000381 Ang= 0.04 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096286784 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067007 0.000011330 0.000004169 2 1 0.000018457 0.000000991 -0.000013759 3 6 -0.000027552 -0.000097463 -0.000056377 4 1 0.000007986 0.000038657 0.000022643 5 1 0.000015961 -0.000016510 0.000061157 6 6 -0.000109859 0.000022108 -0.000082821 7 8 0.000112678 0.000009501 0.000073383 8 8 -0.000040213 0.000078680 0.000048281 9 8 0.000112885 0.000010758 -0.000078645 10 1 -0.000091154 -0.000040670 0.000006501 11 8 0.000125344 -0.000048499 0.000069332 12 1 -0.000057525 0.000031118 -0.000053864 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125344 RMS 0.000060500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128427 RMS 0.000037998 Search for a local minimum. Step number 6 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.24D-06 DEPred=-9.03D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 5.6154D-01 4.5450D-02 Trust test= 1.37D+00 RLast= 1.52D-02 DXMaxT set to 3.34D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00177 0.00473 0.00732 0.01374 0.02112 Eigenvalues --- 0.04552 0.05704 0.05798 0.07271 0.09484 Eigenvalues --- 0.11258 0.14034 0.15950 0.16844 0.20180 Eigenvalues --- 0.21275 0.22722 0.24578 0.28288 0.29906 Eigenvalues --- 0.30638 0.33975 0.34040 0.34531 0.36689 Eigenvalues --- 0.43972 0.47664 0.52944 0.56199 1.16900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.65365590D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72182 -0.66591 -0.04566 -0.01025 Iteration 1 RMS(Cart)= 0.00427737 RMS(Int)= 0.00001552 Iteration 2 RMS(Cart)= 0.00001415 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06772 -0.00002 -0.00012 -0.00005 -0.00017 2.06755 R2 2.86324 -0.00001 0.00021 0.00003 0.00024 2.86347 R3 2.66337 -0.00006 0.00023 -0.00034 -0.00011 2.66326 R4 2.63943 0.00003 0.00020 0.00010 0.00030 2.63973 R5 2.05936 -0.00004 -0.00001 -0.00009 -0.00010 2.05926 R6 2.06283 -0.00003 0.00008 -0.00011 -0.00002 2.06280 R7 2.85961 -0.00002 -0.00007 -0.00009 -0.00016 2.85945 R8 2.21791 -0.00013 0.00024 -0.00017 0.00006 2.21798 R9 2.68700 0.00008 0.00017 -0.00005 0.00012 2.68713 R10 1.82164 -0.00010 0.00016 -0.00017 -0.00001 1.82163 R11 1.81192 -0.00007 0.00014 -0.00017 -0.00003 1.81189 A1 1.93227 0.00000 -0.00012 0.00017 0.00005 1.93231 A2 1.76904 0.00002 -0.00009 0.00029 0.00020 1.76924 A3 1.95485 -0.00002 -0.00024 0.00018 -0.00006 1.95479 A4 1.98029 -0.00003 0.00030 -0.00040 -0.00010 1.98019 A5 1.87701 0.00006 -0.00001 0.00026 0.00024 1.87726 A6 1.95099 -0.00003 0.00016 -0.00050 -0.00034 1.95065 A7 1.93765 0.00000 0.00008 0.00028 0.00036 1.93801 A8 1.90020 -0.00003 -0.00023 -0.00071 -0.00094 1.89925 A9 1.96041 -0.00001 -0.00044 -0.00022 -0.00067 1.95974 A10 1.89422 0.00002 0.00010 0.00027 0.00037 1.89460 A11 1.91541 0.00002 0.00063 0.00065 0.00128 1.91670 A12 1.85289 0.00000 -0.00014 -0.00030 -0.00044 1.85246 A13 2.23028 0.00005 0.00004 0.00046 0.00050 2.23077 A14 1.91213 -0.00003 0.00010 -0.00023 -0.00013 1.91200 A15 1.78484 0.00005 -0.00015 0.00053 0.00038 1.78522 A16 1.89921 0.00004 -0.00022 0.00042 0.00020 1.89941 D1 -3.03356 -0.00001 -0.00208 -0.00314 -0.00522 -3.03878 D2 1.16539 -0.00001 -0.00211 -0.00320 -0.00531 1.16009 D3 -0.88158 0.00001 -0.00153 -0.00224 -0.00377 -0.88535 D4 -1.05819 -0.00001 -0.00209 -0.00291 -0.00500 -1.06320 D5 3.14076 -0.00001 -0.00212 -0.00297 -0.00509 3.13567 D6 1.09378 0.00001 -0.00154 -0.00201 -0.00355 1.09024 D7 1.10881 -0.00003 -0.00170 -0.00363 -0.00533 1.10348 D8 -0.97542 -0.00003 -0.00173 -0.00369 -0.00542 -0.98084 D9 -3.02240 0.00000 -0.00114 -0.00274 -0.00388 -3.02627 D10 3.02956 0.00000 0.00053 0.00007 0.00060 3.03016 D11 0.95764 0.00001 0.00059 -0.00012 0.00047 0.95811 D12 -1.16864 -0.00002 0.00026 0.00022 0.00048 -1.16815 D13 0.79954 -0.00003 -0.00202 -0.00280 -0.00482 0.79472 D14 2.92636 -0.00001 -0.00233 -0.00231 -0.00464 2.92172 D15 -1.17216 -0.00003 -0.00186 -0.00297 -0.00482 -1.17698 D16 -2.79139 0.00000 0.00504 0.00744 0.01248 -2.77891 D17 -0.62700 0.00001 0.00529 0.00813 0.01342 -0.61358 D18 1.41683 0.00005 0.00566 0.00861 0.01427 1.43111 D19 1.43258 0.00000 -0.00211 0.00014 -0.00196 1.43062 Item Value Threshold Converged? Maximum Force 0.000128 0.000002 NO RMS Force 0.000038 0.000001 NO Maximum Displacement 0.018076 0.000006 NO RMS Displacement 0.004278 0.000004 NO Predicted change in Energy=-8.532911D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556668 0.640737 0.427047 2 1 0 0.334223 1.074046 1.406753 3 6 0 -0.672368 0.660015 -0.459060 4 1 0 -0.486611 0.137451 -1.397087 5 1 0 -0.928078 1.697121 -0.683984 6 6 0 -1.883838 0.067457 0.227126 7 8 0 -2.856059 -0.360508 -0.272083 8 8 0 0.969806 -0.658244 0.785093 9 8 0 1.166219 -1.435695 -0.389207 10 1 0 2.050865 -1.170351 -0.665288 11 8 0 1.566442 1.340620 -0.237640 12 1 0 2.281426 1.511308 0.377973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094103 0.000000 3 C 1.515285 2.160071 0.000000 4 H 2.160832 3.067979 1.089713 0.000000 5 H 2.134200 2.520478 1.091589 1.770870 0.000000 6 C 2.514894 2.706388 1.513154 2.143645 2.097476 7 O 3.624635 3.879992 2.417630 2.669810 2.849669 8 O 1.409337 1.947115 2.445907 2.741567 3.362722 9 O 2.312875 3.196324 2.788779 2.494485 3.779883 10 H 2.589567 3.503930 3.287669 2.946974 4.134833 11 O 1.396885 2.072065 2.350430 2.647066 2.559091 12 H 1.932639 2.245258 3.185942 3.563755 3.385734 6 7 8 9 10 6 C 0.000000 7 O 1.173702 0.000000 8 O 2.996874 3.980391 0.000000 9 O 3.455746 4.165149 1.421966 0.000000 10 H 4.220244 4.988823 1.880039 0.963964 0.000000 11 O 3.706937 4.738516 2.323234 2.809106 2.592783 12 H 4.410996 5.506362 2.567694 3.243005 2.886667 11 12 11 O 0.000000 12 H 0.958810 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650074 -0.555998 0.407611 2 1 0 -0.511860 -0.989172 1.402758 3 6 0 0.627663 -0.652682 -0.401174 4 1 0 0.528395 -0.131898 -1.353226 5 1 0 0.839044 -1.704766 -0.601186 6 6 0 1.825950 -0.118940 0.353055 7 8 0 2.848844 0.249489 -0.089128 8 8 0 -1.012020 0.767704 0.728607 9 8 0 -1.093487 1.540767 -0.462075 10 1 0 -1.972973 1.320770 -0.789692 11 8 0 -1.654568 -1.207633 -0.311869 12 1 0 -2.413998 -1.331824 0.260110 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5123391 1.7207193 1.4116540 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6245864138 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6199231500 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.70D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000013 0.000009 0.001062 Ang= -0.12 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287695 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047530 -0.000015202 -0.000086330 2 1 -0.000009519 0.000010393 0.000017433 3 6 0.000056317 -0.000011153 0.000013350 4 1 -0.000006245 0.000003390 0.000013383 5 1 -0.000001549 -0.000008264 0.000022652 6 6 -0.000202622 -0.000067915 -0.000132253 7 8 0.000192744 0.000074718 0.000112756 8 8 0.000008205 0.000031989 0.000012616 9 8 0.000033740 0.000003375 -0.000050958 10 1 -0.000064759 0.000001162 0.000049234 11 8 -0.000000647 -0.000012697 0.000084040 12 1 -0.000053195 -0.000009796 -0.000055923 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202622 RMS 0.000066297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234834 RMS 0.000042858 Search for a local minimum. Step number 7 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -9.10D-07 DEPred=-8.53D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.87D-02 DXMaxT set to 3.34D-01 ITU= 0 1 1 1 0 1 0 Eigenvalues --- 0.00145 0.00474 0.00739 0.01397 0.02106 Eigenvalues --- 0.04535 0.05705 0.05795 0.07296 0.09501 Eigenvalues --- 0.11266 0.14042 0.16113 0.16939 0.20354 Eigenvalues --- 0.21437 0.22818 0.24661 0.28888 0.29960 Eigenvalues --- 0.30863 0.33952 0.34116 0.34734 0.37385 Eigenvalues --- 0.44350 0.46853 0.52862 0.53882 1.16059 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.66885826D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19454 -0.29100 0.07571 0.01669 0.00406 Iteration 1 RMS(Cart)= 0.00116247 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06755 0.00002 -0.00002 0.00007 0.00005 2.06760 R2 2.86347 -0.00005 0.00001 -0.00011 -0.00010 2.86338 R3 2.66326 -0.00004 -0.00005 -0.00002 -0.00007 2.66319 R4 2.63973 -0.00006 0.00003 -0.00012 -0.00010 2.63963 R5 2.05926 -0.00001 -0.00003 -0.00002 -0.00005 2.05921 R6 2.06280 -0.00001 -0.00003 0.00000 -0.00002 2.06278 R7 2.85945 0.00000 -0.00003 -0.00001 -0.00003 2.85942 R8 2.21798 -0.00023 -0.00004 -0.00017 -0.00020 2.21777 R9 2.68713 -0.00001 0.00001 -0.00003 -0.00002 2.68711 R10 1.82163 -0.00007 -0.00005 -0.00008 -0.00012 1.82151 R11 1.81189 -0.00008 -0.00004 -0.00010 -0.00014 1.81175 A1 1.93231 0.00000 0.00001 -0.00010 -0.00009 1.93222 A2 1.76924 0.00000 0.00004 -0.00002 0.00002 1.76926 A3 1.95479 0.00000 0.00000 -0.00003 -0.00003 1.95476 A4 1.98019 -0.00001 -0.00005 0.00008 0.00003 1.98022 A5 1.87726 -0.00001 0.00008 -0.00013 -0.00005 1.87720 A6 1.95065 0.00002 -0.00008 0.00020 0.00012 1.95077 A7 1.93801 0.00000 0.00005 0.00006 0.00011 1.93812 A8 1.89925 -0.00001 -0.00015 -0.00009 -0.00024 1.89902 A9 1.95974 0.00002 -0.00005 0.00002 -0.00004 1.95971 A10 1.89460 0.00001 0.00006 0.00010 0.00016 1.89476 A11 1.91670 -0.00001 0.00015 0.00005 0.00020 1.91690 A12 1.85246 -0.00001 -0.00007 -0.00014 -0.00021 1.85225 A13 2.23077 0.00003 0.00009 0.00014 0.00023 2.23101 A14 1.91200 -0.00004 -0.00001 -0.00010 -0.00011 1.91189 A15 1.78522 -0.00006 0.00012 -0.00050 -0.00037 1.78485 A16 1.89941 0.00002 0.00009 0.00004 0.00013 1.89954 D1 -3.03878 0.00000 -0.00071 -0.00067 -0.00138 -3.04017 D2 1.16009 -0.00001 -0.00072 -0.00077 -0.00150 1.15859 D3 -0.88535 0.00000 -0.00052 -0.00055 -0.00107 -0.88642 D4 -1.06320 -0.00001 -0.00068 -0.00071 -0.00139 -1.06459 D5 3.13567 -0.00001 -0.00070 -0.00081 -0.00151 3.13417 D6 1.09024 0.00000 -0.00049 -0.00059 -0.00108 1.08916 D7 1.10348 0.00000 -0.00076 -0.00049 -0.00126 1.10222 D8 -0.98084 0.00000 -0.00078 -0.00059 -0.00137 -0.98221 D9 -3.02627 0.00001 -0.00057 -0.00038 -0.00094 -3.02722 D10 3.03016 -0.00001 0.00004 -0.00008 -0.00005 3.03011 D11 0.95811 -0.00001 0.00002 0.00001 0.00003 0.95814 D12 -1.16815 0.00000 0.00002 -0.00003 -0.00001 -1.16817 D13 0.79472 0.00001 -0.00063 -0.00011 -0.00074 0.79398 D14 2.92172 0.00000 -0.00057 -0.00033 -0.00091 2.92081 D15 -1.17698 -0.00001 -0.00063 -0.00019 -0.00083 -1.17781 D16 -2.77891 0.00000 0.00166 0.00153 0.00320 -2.77571 D17 -0.61358 0.00001 0.00180 0.00166 0.00346 -0.61013 D18 1.43111 0.00001 0.00192 0.00172 0.00364 1.43474 D19 1.43062 0.00000 -0.00023 0.00056 0.00034 1.43095 Item Value Threshold Converged? Maximum Force 0.000235 0.000002 NO RMS Force 0.000043 0.000001 NO Maximum Displacement 0.004621 0.000006 NO RMS Displacement 0.001162 0.000004 NO Predicted change in Energy=-9.886952D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556764 0.640886 0.426902 2 1 0 0.334532 1.074574 1.406515 3 6 0 -0.672292 0.660608 -0.459080 4 1 0 -0.486565 0.138959 -1.397590 5 1 0 -0.928164 1.697915 -0.682833 6 6 0 -1.883619 0.067508 0.226852 7 8 0 -2.854611 -0.362953 -0.272352 8 8 0 0.969247 -0.658180 0.785247 9 8 0 1.165159 -1.435904 -0.388943 10 1 0 2.050004 -1.171084 -0.664666 11 8 0 1.566725 1.340199 -0.237993 12 1 0 2.281515 1.511427 0.377581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094127 0.000000 3 C 1.515233 2.159978 0.000000 4 H 2.160841 3.067992 1.089684 0.000000 5 H 2.133971 2.519588 1.091577 1.770940 0.000000 6 C 2.514807 2.706655 1.513137 2.143753 2.097296 7 O 3.624104 3.880169 2.417656 2.669404 2.850767 8 O 1.409300 1.947119 2.445854 2.742188 3.362530 9 O 2.312748 3.196265 2.788639 2.495146 3.780105 10 H 2.589309 3.503658 3.287591 2.947468 4.135332 11 O 1.396834 2.072019 2.350302 2.646438 2.559357 12 H 1.932625 2.245059 3.185729 3.563308 3.385453 6 7 8 9 10 6 C 0.000000 7 O 1.173595 0.000000 8 O 2.996210 3.978387 0.000000 9 O 3.454634 4.162135 1.421956 0.000000 10 H 4.219277 4.986204 1.879722 0.963899 0.000000 11 O 3.706844 4.738155 2.323256 2.809054 2.592711 12 H 4.410892 5.505952 2.568158 3.243542 2.887169 11 12 11 O 0.000000 12 H 0.958737 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650566 -0.555915 0.407589 2 1 0 -0.512970 -0.989354 1.402734 3 6 0 0.627157 -0.654106 -0.400935 4 1 0 0.528347 -0.134366 -1.353573 5 1 0 0.837894 -1.706574 -0.599536 6 6 0 1.825660 -0.120508 0.353021 7 8 0 2.847765 0.249670 -0.089241 8 8 0 -1.010970 0.768158 0.728625 9 8 0 -1.091283 1.541283 -0.462083 10 1 0 -1.971086 1.322379 -0.789390 11 8 0 -1.655599 -1.206412 -0.312068 12 1 0 -2.415000 -1.330503 0.259848 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5114185 1.7217307 1.4122319 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6475199627 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6428562867 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.70D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000012 0.000277 Ang= 0.03 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287798 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022256 0.000009159 -0.000021594 2 1 -0.000005291 0.000000491 0.000008419 3 6 0.000021847 -0.000005239 0.000002137 4 1 -0.000002679 -0.000001449 -0.000003262 5 1 -0.000000954 -0.000001383 0.000005036 6 6 -0.000046576 -0.000015963 -0.000023767 7 8 0.000037152 0.000014259 0.000022097 8 8 -0.000008566 0.000031317 0.000027790 9 8 0.000016541 -0.000002148 -0.000025802 10 1 -0.000010530 -0.000011049 -0.000004408 11 8 -0.000022672 -0.000013251 0.000021403 12 1 -0.000000526 -0.000004744 -0.000008048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046576 RMS 0.000017497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045316 RMS 0.000011214 Search for a local minimum. Step number 8 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.04D-07 DEPred=-9.89D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.29D-03 DXMaxT set to 3.34D-01 ITU= 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00474 0.00734 0.01425 0.02111 Eigenvalues --- 0.04504 0.05704 0.05785 0.07348 0.09506 Eigenvalues --- 0.11290 0.14042 0.16416 0.17352 0.20350 Eigenvalues --- 0.21294 0.22938 0.24760 0.28626 0.29732 Eigenvalues --- 0.31004 0.33941 0.34062 0.35280 0.38718 Eigenvalues --- 0.44311 0.45240 0.52809 0.53846 1.07236 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-9.02720474D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06980 -0.02306 -0.13165 0.07658 0.00832 Iteration 1 RMS(Cart)= 0.00027863 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06760 0.00001 0.00001 0.00002 0.00003 2.06763 R2 2.86338 -0.00001 -0.00002 -0.00002 -0.00004 2.86334 R3 2.66319 -0.00002 -0.00004 0.00001 -0.00003 2.66316 R4 2.63963 -0.00003 -0.00002 -0.00007 -0.00009 2.63955 R5 2.05921 0.00000 -0.00001 0.00001 0.00000 2.05921 R6 2.06278 0.00000 -0.00001 0.00001 -0.00001 2.06278 R7 2.85942 0.00001 0.00000 0.00002 0.00002 2.85943 R8 2.21777 -0.00005 -0.00004 -0.00001 -0.00005 2.21772 R9 2.68711 0.00003 -0.00002 0.00012 0.00010 2.68721 R10 1.82151 -0.00001 -0.00003 -0.00001 -0.00003 1.82147 R11 1.81175 -0.00001 -0.00003 0.00000 -0.00002 1.81173 A1 1.93222 0.00000 0.00001 0.00000 0.00001 1.93223 A2 1.76926 0.00000 0.00002 -0.00004 -0.00002 1.76924 A3 1.95476 0.00000 0.00002 0.00001 0.00003 1.95479 A4 1.98022 0.00000 -0.00004 0.00004 0.00000 1.98022 A5 1.87720 0.00000 0.00001 -0.00004 -0.00003 1.87717 A6 1.95077 0.00000 -0.00002 0.00004 0.00001 1.95078 A7 1.93812 0.00000 0.00001 0.00002 0.00004 1.93815 A8 1.89902 0.00000 -0.00003 -0.00001 -0.00005 1.89897 A9 1.95971 0.00001 0.00002 0.00001 0.00003 1.95973 A10 1.89476 0.00000 0.00002 0.00001 0.00003 1.89478 A11 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A12 1.85225 0.00000 -0.00002 -0.00004 -0.00006 1.85219 A13 2.23101 0.00001 0.00004 0.00000 0.00003 2.23104 A14 1.91189 -0.00001 -0.00003 0.00000 -0.00003 1.91186 A15 1.78485 0.00002 0.00001 0.00006 0.00007 1.78492 A16 1.89954 0.00001 0.00005 -0.00002 0.00003 1.89956 D1 -3.04017 0.00000 -0.00009 -0.00013 -0.00022 -3.04038 D2 1.15859 0.00000 -0.00010 -0.00014 -0.00024 1.15835 D3 -0.88642 0.00000 -0.00007 -0.00009 -0.00016 -0.88658 D4 -1.06459 0.00000 -0.00008 -0.00015 -0.00024 -1.06483 D5 3.13417 0.00000 -0.00009 -0.00017 -0.00026 3.13391 D6 1.08916 0.00000 -0.00006 -0.00012 -0.00018 1.08898 D7 1.10222 0.00000 -0.00013 -0.00011 -0.00024 1.10198 D8 -0.98221 0.00000 -0.00014 -0.00013 -0.00027 -0.98247 D9 -3.02722 0.00000 -0.00011 -0.00008 -0.00018 -3.02740 D10 3.03011 0.00000 -0.00008 -0.00018 -0.00026 3.02986 D11 0.95814 -0.00001 -0.00008 -0.00017 -0.00025 0.95789 D12 -1.16817 0.00000 -0.00005 -0.00017 -0.00022 -1.16838 D13 0.79398 0.00000 -0.00004 0.00020 0.00016 0.79413 D14 2.92081 0.00001 -0.00001 0.00018 0.00017 2.92098 D15 -1.17781 0.00000 -0.00007 0.00022 0.00015 -1.17766 D16 -2.77571 0.00000 0.00021 0.00022 0.00043 -2.77528 D17 -0.61013 0.00000 0.00024 0.00026 0.00050 -0.60962 D18 1.43474 0.00000 0.00025 0.00026 0.00051 1.43525 D19 1.43095 0.00000 0.00008 0.00046 0.00054 1.43149 Item Value Threshold Converged? Maximum Force 0.000045 0.000002 NO RMS Force 0.000011 0.000001 NO Maximum Displacement 0.000922 0.000006 NO RMS Displacement 0.000279 0.000004 NO Predicted change in Energy=-1.121431D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556788 0.641014 0.426920 2 1 0 0.334555 1.074717 1.406541 3 6 0 -0.672249 0.660718 -0.459055 4 1 0 -0.486483 0.139255 -1.397661 5 1 0 -0.928234 1.698040 -0.682591 6 6 0 -1.883550 0.067422 0.226772 7 8 0 -2.854312 -0.363423 -0.272481 8 8 0 0.969257 -0.658029 0.785299 9 8 0 1.164841 -1.435884 -0.388922 10 1 0 2.049818 -1.171572 -0.664646 11 8 0 1.566695 1.340281 -0.238010 12 1 0 2.281569 1.511418 0.377474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094140 0.000000 3 C 1.515214 2.159978 0.000000 4 H 2.160850 3.068020 1.089684 0.000000 5 H 2.133919 2.519453 1.091574 1.770954 0.000000 6 C 2.514820 2.706750 1.513146 2.143767 2.097257 7 O 3.624039 3.880237 2.417659 2.669331 2.850894 8 O 1.409283 1.947099 2.445823 2.742290 3.362474 9 O 2.312755 3.196276 2.788469 2.495093 3.780038 10 H 2.589619 3.503963 3.287736 2.947610 4.135673 11 O 1.396789 2.072014 2.350221 2.646280 2.559358 12 H 1.932594 2.245117 3.185673 3.563152 3.385469 6 7 8 9 10 6 C 0.000000 7 O 1.173567 0.000000 8 O 2.996121 3.978111 0.000000 9 O 3.454229 4.161409 1.422008 0.000000 10 H 4.219137 4.985719 1.879808 0.963882 0.000000 11 O 3.706803 4.738048 2.323216 2.809155 2.593228 12 H 4.410902 5.505883 2.568070 3.243614 2.887587 11 12 11 O 0.000000 12 H 0.958725 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650715 -0.555942 0.407581 2 1 0 -0.513248 -0.989436 1.402734 3 6 0 0.627010 -0.654337 -0.400880 4 1 0 0.528299 -0.134748 -1.353611 5 1 0 0.837660 -1.706860 -0.599264 6 6 0 1.825568 -0.120779 0.353034 7 8 0 2.847558 0.249612 -0.089240 8 8 0 -1.010877 0.768171 0.728655 9 8 0 -1.090654 1.541442 -0.462056 10 1 0 -1.970585 1.323221 -0.789422 11 8 0 -1.655777 -1.206197 -0.312167 12 1 0 -2.415301 -1.330061 0.259615 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5111376 1.7219569 1.4123602 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6520637883 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6474000398 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.70D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000013 0.000067 Ang= -0.01 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287810 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010820 0.000003849 -0.000008496 2 1 -0.000003695 -0.000000125 0.000002530 3 6 0.000001201 -0.000003199 -0.000001088 4 1 -0.000000315 0.000000441 -0.000001721 5 1 -0.000000603 0.000001044 0.000001174 6 6 0.000000183 0.000001450 0.000003352 7 8 -0.000005322 -0.000003495 -0.000001894 8 8 0.000002790 0.000001632 0.000000637 9 8 -0.000004927 -0.000002485 0.000000761 10 1 0.000003031 0.000002009 0.000000993 11 8 -0.000011429 0.000001320 0.000003663 12 1 0.000008266 -0.000002441 0.000000088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011429 RMS 0.000004003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006550 RMS 0.000002516 Search for a local minimum. Step number 9 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -1.12D-08 DEPred=-1.12D-08 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.32D-03 DXMaxT set to 3.34D-01 ITU= 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00134 0.00469 0.00658 0.01186 0.02115 Eigenvalues --- 0.04445 0.05643 0.05815 0.07494 0.09506 Eigenvalues --- 0.11287 0.14022 0.16396 0.17783 0.20276 Eigenvalues --- 0.21135 0.23001 0.24822 0.29564 0.30665 Eigenvalues --- 0.30887 0.33856 0.34052 0.34886 0.38829 Eigenvalues --- 0.44132 0.46441 0.52944 0.55568 1.14708 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-7.93269070D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.19189 -0.15953 -0.05085 0.01977 -0.00129 Iteration 1 RMS(Cart)= 0.00014302 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06763 0.00000 0.00001 0.00001 0.00002 2.06764 R2 2.86334 0.00000 -0.00001 0.00002 0.00000 2.86334 R3 2.66316 0.00000 -0.00001 0.00000 -0.00001 2.66315 R4 2.63955 0.00000 -0.00002 -0.00001 -0.00003 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85943 0.00001 0.00000 0.00002 0.00002 2.85945 R8 2.21772 0.00001 -0.00002 0.00001 -0.00001 2.21771 R9 2.68721 0.00000 0.00002 0.00000 0.00002 2.68722 R10 1.82147 0.00000 -0.00001 0.00001 0.00000 1.82147 R11 1.81173 0.00001 -0.00001 0.00001 0.00000 1.81173 A1 1.93223 0.00000 0.00000 -0.00002 -0.00002 1.93221 A2 1.76924 0.00000 -0.00001 -0.00003 -0.00004 1.76920 A3 1.95479 0.00000 0.00001 0.00002 0.00003 1.95482 A4 1.98022 0.00000 0.00000 0.00000 0.00001 1.98023 A5 1.87717 0.00000 -0.00001 0.00002 0.00000 1.87717 A6 1.95078 0.00000 0.00001 0.00000 0.00002 1.95080 A7 1.93815 0.00000 0.00000 0.00001 0.00002 1.93817 A8 1.89897 0.00000 0.00000 -0.00002 -0.00002 1.89895 A9 1.95973 0.00000 0.00002 0.00001 0.00003 1.95976 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89479 A11 1.91691 0.00000 -0.00001 0.00002 0.00000 1.91691 A12 1.85219 0.00000 -0.00001 -0.00001 -0.00002 1.85217 A13 2.23104 0.00000 0.00000 0.00001 0.00001 2.23105 A14 1.91186 0.00000 -0.00001 0.00001 0.00001 1.91187 A15 1.78492 0.00000 0.00000 -0.00002 -0.00003 1.78489 A16 1.89956 0.00000 0.00001 0.00003 0.00004 1.89960 D1 -3.04038 0.00000 0.00001 -0.00011 -0.00010 -3.04049 D2 1.15835 0.00000 0.00000 -0.00010 -0.00010 1.15825 D3 -0.88658 0.00000 0.00000 -0.00007 -0.00007 -0.88665 D4 -1.06483 0.00000 0.00000 -0.00016 -0.00016 -1.06499 D5 3.13391 0.00000 -0.00001 -0.00015 -0.00016 3.13375 D6 1.08898 0.00000 -0.00001 -0.00012 -0.00013 1.08885 D7 1.10198 0.00000 0.00001 -0.00014 -0.00013 1.10185 D8 -0.98247 0.00000 0.00000 -0.00013 -0.00013 -0.98260 D9 -3.02740 0.00000 0.00000 -0.00010 -0.00010 -3.02750 D10 3.02986 0.00000 -0.00006 -0.00008 -0.00014 3.02972 D11 0.95789 0.00000 -0.00006 -0.00004 -0.00010 0.95779 D12 -1.16838 0.00000 -0.00005 -0.00007 -0.00012 -1.16851 D13 0.79413 0.00000 0.00009 0.00020 0.00029 0.79443 D14 2.92098 0.00000 0.00008 0.00021 0.00029 2.92127 D15 -1.17766 0.00000 0.00009 0.00023 0.00031 -1.17735 D16 -2.77528 0.00000 -0.00004 0.00015 0.00011 -2.77517 D17 -0.60962 0.00000 -0.00003 0.00018 0.00015 -0.60947 D18 1.43525 0.00000 -0.00004 0.00018 0.00014 1.43539 D19 1.43149 0.00000 0.00015 0.00013 0.00028 1.43177 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000379 0.000006 NO RMS Displacement 0.000143 0.000004 NO Predicted change in Energy=-2.648404D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556799 0.641088 0.426913 2 1 0 0.334550 1.074765 1.406551 3 6 0 -0.672256 0.660774 -0.459041 4 1 0 -0.486472 0.139435 -1.397713 5 1 0 -0.928319 1.698106 -0.682447 6 6 0 -1.883532 0.067333 0.226729 7 8 0 -2.854220 -0.363624 -0.272562 8 8 0 0.969281 -0.657942 0.785314 9 8 0 1.164726 -1.435874 -0.388891 10 1 0 2.049779 -1.171772 -0.664559 11 8 0 1.566672 1.340367 -0.238018 12 1 0 2.281686 1.511300 0.377364 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515216 2.159973 0.000000 4 H 2.160863 3.068031 1.089686 0.000000 5 H 2.133903 2.519386 1.091575 1.770957 0.000000 6 C 2.514853 2.706804 1.513157 2.143779 2.097249 7 O 3.624053 3.880288 2.417671 2.669319 2.850935 8 O 1.409280 1.947073 2.445828 2.742377 3.362464 9 O 2.312765 3.196266 2.788433 2.495151 3.780058 10 H 2.589742 3.504060 3.287847 2.947770 4.135890 11 O 1.396771 2.072022 2.350212 2.646230 2.559390 12 H 1.932604 2.245246 3.185709 3.563090 3.385591 6 7 8 9 10 6 C 0.000000 7 O 1.173563 0.000000 8 O 2.996095 3.978050 0.000000 9 O 3.454055 4.161151 1.422018 0.000000 10 H 4.219089 4.985577 1.879795 0.963879 0.000000 11 O 3.706820 4.738045 2.323214 2.809242 2.593486 12 H 4.410984 5.505931 2.567964 3.243545 2.887604 11 12 11 O 0.000000 12 H 0.958727 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650789 -0.555954 0.407571 2 1 0 -0.513368 -0.989425 1.402749 3 6 0 0.626967 -0.654449 -0.400834 4 1 0 0.528303 -0.134984 -1.353638 5 1 0 0.837601 -1.707004 -0.599067 6 6 0 1.825537 -0.120840 0.353047 7 8 0 2.847504 0.249575 -0.089247 8 8 0 -1.010861 0.768180 0.728644 9 8 0 -1.090399 1.541517 -0.462053 10 1 0 -1.970409 1.323581 -0.789390 11 8 0 -1.655855 -1.206145 -0.312195 12 1 0 -2.415525 -1.329729 0.259455 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5109927 1.7220231 1.4123852 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6524389303 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6477751246 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000007 0.000027 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287812 A.U. after 6 cycles NFock= 6 Conv=0.37D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002447 -0.000000420 0.000004760 2 1 -0.000001246 0.000001707 -0.000001328 3 6 -0.000003063 -0.000001948 -0.000003333 4 1 0.000000369 0.000000951 -0.000000569 5 1 -0.000000432 0.000001145 -0.000000228 6 6 0.000012282 0.000005219 0.000008451 7 8 -0.000010108 -0.000005240 -0.000006098 8 8 0.000001243 -0.000004785 -0.000003122 9 8 -0.000002239 0.000000907 0.000005469 10 1 0.000003218 0.000000437 -0.000002165 11 8 -0.000005646 0.000004632 -0.000004134 12 1 0.000003174 -0.000002605 0.000002297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012282 RMS 0.000004270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012942 RMS 0.000002572 Search for a local minimum. Step number 10 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -2.61D-09 DEPred=-2.65D-09 R= 9.86D-01 Trust test= 9.86D-01 RLast= 7.68D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00133 0.00438 0.00553 0.00900 0.02118 Eigenvalues --- 0.04421 0.05784 0.05945 0.07531 0.09500 Eigenvalues --- 0.11310 0.14036 0.16892 0.18927 0.20330 Eigenvalues --- 0.21414 0.23224 0.25832 0.29559 0.30703 Eigenvalues --- 0.31766 0.33986 0.34117 0.35452 0.39672 Eigenvalues --- 0.43954 0.48188 0.52963 0.53835 1.17352 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.45697904D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41466 -0.38873 -0.06248 0.03555 0.00100 Iteration 1 RMS(Cart)= 0.00008554 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00001 0.00000 0.00001 2.06765 R2 2.86334 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66315 0.00000 0.00000 0.00001 0.00001 2.66316 R4 2.63951 0.00000 -0.00001 0.00000 -0.00002 2.63950 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85945 0.00000 0.00001 -0.00001 0.00000 2.85946 R8 2.21771 0.00001 0.00000 0.00000 0.00001 2.21772 R9 2.68722 0.00000 0.00001 -0.00001 0.00000 2.68723 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81173 0.00000 0.00001 0.00000 0.00001 1.81174 A1 1.93221 0.00000 0.00000 -0.00001 -0.00001 1.93220 A2 1.76920 0.00000 -0.00002 0.00002 0.00000 1.76920 A3 1.95482 0.00000 0.00001 -0.00001 0.00001 1.95483 A4 1.98023 0.00000 0.00000 0.00001 0.00001 1.98024 A5 1.87717 0.00000 0.00000 -0.00002 -0.00002 1.87716 A6 1.95080 0.00000 0.00000 0.00001 0.00002 1.95082 A7 1.93817 0.00000 0.00000 0.00001 0.00001 1.93818 A8 1.89895 0.00000 0.00000 -0.00001 -0.00001 1.89894 A9 1.95976 0.00000 0.00001 -0.00002 0.00000 1.95976 A10 1.89479 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91691 0.00000 -0.00001 0.00002 0.00001 1.91692 A12 1.85217 0.00000 0.00000 0.00000 -0.00001 1.85216 A13 2.23105 0.00000 0.00000 0.00000 -0.00001 2.23104 A14 1.91187 0.00000 0.00001 0.00001 0.00002 1.91188 A15 1.78489 0.00000 0.00000 0.00001 0.00001 1.78491 A16 1.89960 0.00000 0.00001 -0.00002 -0.00001 1.89959 D1 -3.04049 0.00000 0.00001 -0.00008 -0.00007 -3.04056 D2 1.15825 0.00000 0.00001 -0.00008 -0.00007 1.15818 D3 -0.88665 0.00000 0.00001 -0.00006 -0.00005 -0.88670 D4 -1.06499 0.00000 -0.00002 -0.00006 -0.00007 -1.06506 D5 3.13375 0.00000 -0.00001 -0.00006 -0.00007 3.13368 D6 1.08885 0.00000 -0.00001 -0.00004 -0.00005 1.08880 D7 1.10185 0.00000 -0.00001 -0.00005 -0.00006 1.10179 D8 -0.98260 0.00000 0.00000 -0.00005 -0.00006 -0.98266 D9 -3.02750 0.00000 -0.00001 -0.00004 -0.00004 -3.02754 D10 3.02972 0.00000 -0.00006 -0.00002 -0.00009 3.02963 D11 0.95779 0.00000 -0.00005 -0.00003 -0.00008 0.95771 D12 -1.16851 0.00000 -0.00006 -0.00001 -0.00007 -1.16858 D13 0.79443 0.00000 0.00016 0.00013 0.00029 0.79471 D14 2.92127 0.00000 0.00016 0.00010 0.00026 2.92153 D15 -1.17735 0.00000 0.00017 0.00010 0.00027 -1.17708 D16 -2.77517 0.00000 -0.00007 0.00011 0.00004 -2.77513 D17 -0.60947 0.00000 -0.00006 0.00012 0.00006 -0.60941 D18 1.43539 0.00000 -0.00008 0.00013 0.00006 1.43544 D19 1.43177 0.00000 0.00012 0.00000 0.00012 1.43189 Item Value Threshold Converged? Maximum Force 0.000013 0.000002 NO RMS Force 0.000003 0.000001 NO Maximum Displacement 0.000228 0.000006 NO RMS Displacement 0.000086 0.000004 NO Predicted change in Energy=-1.024456D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556798 0.641134 0.426920 2 1 0 0.334529 1.074812 1.406558 3 6 0 -0.672259 0.660805 -0.459036 4 1 0 -0.486455 0.139534 -1.397742 5 1 0 -0.928368 1.698141 -0.682378 6 6 0 -1.883509 0.067280 0.226711 7 8 0 -2.854162 -0.363731 -0.272608 8 8 0 0.969304 -0.657890 0.785328 9 8 0 1.164672 -1.435873 -0.388856 10 1 0 2.049753 -1.171875 -0.664542 11 8 0 1.566636 1.340439 -0.238017 12 1 0 2.281755 1.511180 0.377302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094153 0.000000 3 C 1.515218 2.159968 0.000000 4 H 2.160873 3.068038 1.089686 0.000000 5 H 2.133899 2.519346 1.091577 1.770957 0.000000 6 C 2.514854 2.706816 1.513159 2.143788 2.097247 7 O 3.624050 3.880303 2.417671 2.669314 2.850949 8 O 1.409284 1.947080 2.445839 2.742429 3.362470 9 O 2.312783 3.196277 2.788423 2.495191 3.780082 10 H 2.589827 3.504148 3.287901 2.947834 4.136002 11 O 1.396761 2.072022 2.350192 2.646190 2.559386 12 H 1.932593 2.245323 3.185717 3.563029 3.385671 6 7 8 9 10 6 C 0.000000 7 O 1.173566 0.000000 8 O 2.996076 3.978021 0.000000 9 O 3.453955 4.161013 1.422018 0.000000 10 H 4.219050 4.985488 1.879807 0.963881 0.000000 11 O 3.706806 4.738022 2.323222 2.809312 2.593654 12 H 4.411003 5.505934 2.567854 3.243454 2.887567 11 12 11 O 0.000000 12 H 0.958731 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650822 -0.555963 0.407572 2 1 0 -0.513416 -0.989432 1.402758 3 6 0 0.626946 -0.654507 -0.400811 4 1 0 0.528301 -0.135114 -1.353657 5 1 0 0.837579 -1.707080 -0.598965 6 6 0 1.825507 -0.120859 0.353059 7 8 0 2.847469 0.249562 -0.089252 8 8 0 -1.010866 0.768186 0.728633 9 8 0 -1.090271 1.541562 -0.462047 10 1 0 -1.970305 1.323767 -0.789419 11 8 0 -1.655870 -1.206143 -0.312209 12 1 0 -2.415645 -1.329492 0.259359 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108663 1.7220699 1.4124017 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6525602590 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6478963952 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000004 0.000012 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 5 cycles NFock= 5 Conv=0.63D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003572 -0.000002340 0.000004429 2 1 0.000000881 -0.000000158 -0.000002247 3 6 -0.000004213 -0.000001304 -0.000001880 4 1 0.000000409 0.000000696 0.000000592 5 1 -0.000000031 -0.000000078 0.000000018 6 6 0.000007870 0.000003799 0.000004096 7 8 -0.000005555 -0.000003476 -0.000003023 8 8 0.000001511 -0.000002969 -0.000002875 9 8 -0.000001078 0.000002025 0.000003969 10 1 0.000001198 0.000000730 -0.000000603 11 8 0.000001968 0.000004125 -0.000003345 12 1 0.000000613 -0.000001050 0.000000869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007870 RMS 0.000002838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007220 RMS 0.000001632 Search for a local minimum. Step number 11 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -9.48D-10 DEPred=-1.02D-09 R= 9.25D-01 Trust test= 9.25D-01 RLast= 5.48D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00129 0.00468 0.00488 0.00807 0.02130 Eigenvalues --- 0.04422 0.05769 0.05989 0.07581 0.09679 Eigenvalues --- 0.11336 0.14085 0.16975 0.18767 0.20802 Eigenvalues --- 0.21425 0.23186 0.25406 0.29719 0.30346 Eigenvalues --- 0.31751 0.33958 0.34191 0.36060 0.40908 Eigenvalues --- 0.45294 0.46957 0.52945 0.54258 1.07460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.81351216D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.36681 -0.35141 -0.09237 0.08304 -0.00607 Iteration 1 RMS(Cart)= 0.00005176 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06765 0.00000 0.00000 -0.00001 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00001 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63950 0.00000 0.00000 0.00001 0.00001 2.63950 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85946 0.00000 0.00000 -0.00001 -0.00001 2.85945 R8 2.21772 0.00001 0.00000 0.00000 0.00001 2.21772 R9 2.68723 0.00000 -0.00001 0.00000 -0.00001 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 -0.00001 0.00001 0.00000 1.93220 A2 1.76920 0.00000 0.00000 0.00000 0.00000 1.76920 A3 1.95483 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98024 0.00000 0.00000 0.00000 0.00001 1.98024 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95082 0.00000 0.00001 -0.00001 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89894 0.00000 0.00000 -0.00001 -0.00001 1.89893 A9 1.95976 0.00000 0.00000 -0.00001 -0.00001 1.95975 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91692 0.00000 0.00000 0.00001 0.00002 1.91693 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A14 1.91188 0.00000 0.00001 -0.00001 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00001 0.00001 1.78492 A16 1.89959 0.00000 0.00000 -0.00001 -0.00001 1.89958 D1 -3.04056 0.00000 -0.00002 -0.00002 -0.00004 -3.04060 D2 1.15818 0.00000 -0.00002 -0.00002 -0.00004 1.15814 D3 -0.88670 0.00000 -0.00001 -0.00001 -0.00002 -0.88673 D4 -1.06506 0.00000 -0.00002 -0.00002 -0.00004 -1.06510 D5 3.13368 0.00000 -0.00002 -0.00002 -0.00004 3.13364 D6 1.08880 0.00000 -0.00001 -0.00001 -0.00002 1.08878 D7 1.10179 0.00000 -0.00001 -0.00002 -0.00004 1.10175 D8 -0.98266 0.00000 -0.00001 -0.00002 -0.00003 -0.98269 D9 -3.02754 0.00000 -0.00001 -0.00001 -0.00002 -3.02756 D10 3.02963 0.00000 -0.00001 0.00001 -0.00001 3.02962 D11 0.95771 0.00000 -0.00001 0.00000 -0.00001 0.95770 D12 -1.16858 0.00000 -0.00001 0.00000 -0.00001 -1.16859 D13 0.79471 0.00000 0.00009 0.00003 0.00012 0.79483 D14 2.92153 0.00000 0.00008 0.00003 0.00011 2.92165 D15 -1.17708 0.00000 0.00009 0.00004 0.00012 -1.17695 D16 -2.77513 0.00000 0.00000 0.00014 0.00014 -2.77499 D17 -0.60941 0.00000 0.00001 0.00014 0.00015 -0.60927 D18 1.43544 0.00000 0.00001 0.00015 0.00015 1.43560 D19 1.43189 0.00000 0.00001 -0.00001 0.00000 1.43189 Item Value Threshold Converged? Maximum Force 0.000007 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000208 0.000006 NO RMS Displacement 0.000052 0.000004 NO Predicted change in Energy=-2.806531D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556791 0.641153 0.426919 2 1 0 0.334524 1.074838 1.406551 3 6 0 -0.672268 0.660831 -0.459041 4 1 0 -0.486458 0.139588 -1.397761 5 1 0 -0.928383 1.698173 -0.682354 6 6 0 -1.883506 0.067290 0.226707 7 8 0 -2.854108 -0.363841 -0.272616 8 8 0 0.969294 -0.657870 0.785339 9 8 0 1.164647 -1.435867 -0.388832 10 1 0 2.049728 -1.171880 -0.664535 11 8 0 1.566637 1.340450 -0.238020 12 1 0 2.281796 1.511093 0.377283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094150 0.000000 3 C 1.515222 2.159969 0.000000 4 H 2.160878 3.068040 1.089686 0.000000 5 H 2.133898 2.519326 1.091578 1.770957 0.000000 6 C 2.514847 2.706814 1.513156 2.143797 2.097244 7 O 3.624030 3.880306 2.417671 2.669299 2.851000 8 O 1.409285 1.947078 2.445849 2.742458 3.362475 9 O 2.312780 3.196270 2.788427 2.495224 3.780097 10 H 2.589830 3.504149 3.287905 2.947848 4.136020 11 O 1.396764 2.072020 2.350198 2.646180 2.559399 12 H 1.932589 2.245346 3.185730 3.563010 3.385717 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996063 3.977955 0.000000 9 O 3.453926 4.160906 1.422012 0.000000 10 H 4.219027 4.985392 1.879808 0.963882 0.000000 11 O 3.706805 4.738016 2.323224 2.809320 2.593665 12 H 4.411007 5.505929 2.567796 3.243382 2.887488 11 12 11 O 0.000000 12 H 0.958733 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650834 -0.555962 0.407572 2 1 0 -0.513449 -0.989433 1.402757 3 6 0 0.626937 -0.654561 -0.400807 4 1 0 0.528305 -0.135203 -1.353673 5 1 0 0.837543 -1.707148 -0.598920 6 6 0 1.825500 -0.120925 0.353063 7 8 0 2.847431 0.249582 -0.089255 8 8 0 -1.010836 0.768200 0.728630 9 8 0 -1.090197 1.541578 -0.462045 10 1 0 -1.970234 1.323819 -0.789435 11 8 0 -1.655906 -1.206112 -0.312209 12 1 0 -2.415721 -1.329331 0.259337 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108257 1.7221016 1.4124183 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529294536 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6482655520 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000001 0.000009 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002753 -0.000001565 0.000002632 2 1 0.000000386 0.000000366 -0.000000801 3 6 -0.000001140 -0.000000147 -0.000000276 4 1 -0.000000022 -0.000000005 0.000000577 5 1 0.000000196 -0.000000335 0.000000236 6 6 0.000001316 -0.000000155 -0.000000014 7 8 0.000000106 -0.000000436 0.000000535 8 8 0.000000543 -0.000000143 -0.000001599 9 8 0.000000594 0.000000032 0.000000488 10 1 -0.000000408 0.000000410 0.000000108 11 8 0.000001927 0.000002170 -0.000001653 12 1 -0.000000745 -0.000000193 -0.000000231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002753 RMS 0.000001023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002450 RMS 0.000000568 Search for a local minimum. Step number 12 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -3.97D-11 DEPred=-2.81D-10 R= 1.41D-01 Trust test= 1.41D-01 RLast= 3.43D-04 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00132 0.00425 0.00491 0.00743 0.02145 Eigenvalues --- 0.04439 0.05756 0.05977 0.07623 0.09686 Eigenvalues --- 0.11208 0.14126 0.16524 0.18670 0.20516 Eigenvalues --- 0.21303 0.23161 0.25585 0.29729 0.29961 Eigenvalues --- 0.31900 0.33831 0.34114 0.34956 0.39232 Eigenvalues --- 0.44779 0.46368 0.53038 0.55949 1.11853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-2.83193178D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.08908 -0.00907 -0.14214 0.04531 0.01683 Iteration 1 RMS(Cart)= 0.00000939 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63950 0.00000 0.00000 0.00000 0.00001 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85945 0.00000 0.00000 0.00000 0.00000 2.85945 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21773 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76920 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98024 0.00000 0.00000 0.00000 0.00000 1.98024 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95975 0.00000 0.00000 0.00000 -0.00001 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91693 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00001 1.85216 A13 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78492 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89958 0.00000 0.00000 0.00000 -0.00001 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00000 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00000 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06510 0.00000 0.00000 0.00000 0.00000 -1.06509 D5 3.13364 0.00000 0.00001 0.00000 0.00001 3.13365 D6 1.08878 0.00000 0.00000 0.00000 0.00000 1.08878 D7 1.10175 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98269 0.00000 0.00000 0.00000 0.00000 -0.98269 D9 -3.02756 0.00000 0.00000 0.00000 0.00000 -3.02756 D10 3.02962 0.00000 0.00001 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 -0.00001 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 -0.00001 0.00000 -1.16859 D13 0.79483 0.00000 0.00001 0.00001 0.00002 0.79486 D14 2.92165 0.00000 0.00001 0.00001 0.00002 2.92167 D15 -1.17695 0.00000 0.00001 0.00001 0.00002 -1.17693 D16 -2.77499 0.00000 0.00000 0.00000 0.00000 -2.77499 D17 -0.60927 0.00000 0.00000 0.00000 0.00000 -0.60927 D18 1.43560 0.00000 0.00000 0.00001 0.00001 1.43561 D19 1.43189 0.00000 -0.00002 -0.00001 -0.00003 1.43186 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000035 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-3.714627D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556788 0.641154 0.426920 2 1 0 0.334521 1.074843 1.406549 3 6 0 -0.672268 0.660831 -0.459043 4 1 0 -0.486455 0.139586 -1.397760 5 1 0 -0.928379 1.698173 -0.682358 6 6 0 -1.883502 0.067290 0.226707 7 8 0 -2.854104 -0.363847 -0.272613 8 8 0 0.969292 -0.657869 0.785340 9 8 0 1.164647 -1.435870 -0.388826 10 1 0 2.049717 -1.171862 -0.664543 11 8 0 1.566638 1.340453 -0.238019 12 1 0 2.281800 1.511075 0.377286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159968 0.000000 4 H 2.160876 3.068038 1.089685 0.000000 5 H 2.133895 2.519323 1.091577 1.770958 0.000000 6 C 2.514840 2.706809 1.513154 2.143796 2.097246 7 O 3.624024 3.880301 2.417670 2.669300 2.851005 8 O 1.409285 1.947081 2.445849 2.742455 3.362473 9 O 2.312782 3.196273 2.788430 2.495225 3.780098 10 H 2.589818 3.504141 3.287886 2.947824 4.135997 11 O 1.396768 2.072020 2.350199 2.646181 2.559396 12 H 1.932587 2.245346 3.185730 3.563005 3.385720 6 7 8 9 10 6 C 0.000000 7 O 1.173570 0.000000 8 O 2.996058 3.977948 0.000000 9 O 3.453923 4.160901 1.422011 0.000000 10 H 4.219009 4.985374 1.879805 0.963882 0.000000 11 O 3.706802 4.738015 2.323225 2.809325 2.593649 12 H 4.411001 5.505925 2.567782 3.243369 2.887459 11 12 11 O 0.000000 12 H 0.958733 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650831 -0.555962 0.407573 2 1 0 -0.513447 -0.989435 1.402756 3 6 0 0.626936 -0.654564 -0.400809 4 1 0 0.528302 -0.135204 -1.353674 5 1 0 0.837536 -1.707151 -0.598923 6 6 0 1.825496 -0.120929 0.353062 7 8 0 2.847428 0.249582 -0.089254 8 8 0 -1.010833 0.768201 0.728628 9 8 0 -1.090194 1.541582 -0.462043 10 1 0 -1.970221 1.323801 -0.789447 11 8 0 -1.655908 -1.206112 -0.312207 12 1 0 -2.415727 -1.329308 0.259341 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108201 1.7221057 1.4124201 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6530189674 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6483550555 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 3 cycles NFock= 3 Conv=0.49D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000897 -0.000001209 0.000000340 2 1 0.000000231 0.000000098 -0.000000140 3 6 -0.000000135 0.000000112 0.000000248 4 1 -0.000000119 -0.000000189 0.000000145 5 1 -0.000000239 -0.000000228 0.000000144 6 6 -0.000000607 -0.000000771 -0.000000432 7 8 0.000000834 -0.000000011 0.000000958 8 8 0.000000193 0.000000565 0.000000229 9 8 0.000000382 0.000000423 -0.000000361 10 1 0.000000014 0.000000110 -0.000000189 11 8 0.000000693 0.000000758 -0.000000540 12 1 -0.000000349 0.000000341 -0.000000402 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001209 RMS 0.000000477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001029 RMS 0.000000251 Search for a local minimum. Step number 13 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.53D-11 DEPred=-3.71D-11 R= 4.12D-01 Trust test= 4.12D-01 RLast= 5.40D-05 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00139 0.00397 0.00499 0.00901 0.02183 Eigenvalues --- 0.04440 0.05592 0.05810 0.07698 0.09632 Eigenvalues --- 0.10947 0.14182 0.16053 0.18593 0.20366 Eigenvalues --- 0.22127 0.22867 0.25687 0.29268 0.30711 Eigenvalues --- 0.31119 0.33746 0.34047 0.34669 0.39038 Eigenvalues --- 0.43453 0.47792 0.52992 0.54110 1.13537 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.45636137D-12. DidBck=F Rises=F RFO-DIIS coefs: 0.93964 0.03227 0.03195 -0.02996 0.02610 Iteration 1 RMS(Cart)= 0.00001060 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85945 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21773 0.00000 0.00000 0.00000 0.00000 2.21773 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98024 0.00000 0.00000 0.00000 0.00000 1.98024 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23104 0.00000 0.00000 0.00000 0.00000 2.23104 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00001 0.00001 -3.04059 D2 1.15814 0.00000 0.00000 0.00001 0.00001 1.15815 D3 -0.88673 0.00000 0.00000 0.00000 0.00001 -0.88673 D4 -1.06509 0.00000 0.00000 0.00001 0.00001 -1.06508 D5 3.13365 0.00000 0.00000 0.00001 0.00001 3.13366 D6 1.08878 0.00000 0.00000 0.00000 0.00001 1.08879 D7 1.10176 0.00000 0.00000 0.00001 0.00001 1.10177 D8 -0.98269 0.00000 0.00000 0.00001 0.00001 -0.98268 D9 -3.02756 0.00000 0.00000 0.00001 0.00001 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 0.00000 0.00000 -1.16859 D13 0.79486 0.00000 -0.00001 0.00001 0.00000 0.79485 D14 2.92167 0.00000 -0.00001 0.00001 0.00000 2.92166 D15 -1.17693 0.00000 -0.00001 0.00001 0.00000 -1.17694 D16 -2.77499 0.00000 -0.00001 -0.00002 -0.00003 -2.77502 D17 -0.60927 0.00000 -0.00001 -0.00002 -0.00003 -0.60930 D18 1.43561 0.00000 -0.00001 -0.00002 -0.00003 1.43557 D19 1.43186 0.00000 0.00000 0.00002 0.00001 1.43187 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000044 0.000006 NO RMS Displacement 0.000011 0.000004 NO Predicted change in Energy=-7.689783D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556787 0.641150 0.426920 2 1 0 0.334519 1.074837 1.406549 3 6 0 -0.672269 0.660826 -0.459043 4 1 0 -0.486456 0.139574 -1.397757 5 1 0 -0.928377 1.698167 -0.682365 6 6 0 -1.883504 0.067290 0.226709 7 8 0 -2.854117 -0.363824 -0.272608 8 8 0 0.969296 -0.657872 0.785337 9 8 0 1.164656 -1.435866 -0.388832 10 1 0 2.049729 -1.171861 -0.664541 11 8 0 1.566636 1.340456 -0.238017 12 1 0 2.281795 1.511081 0.377289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159968 0.000000 4 H 2.160875 3.068037 1.089685 0.000000 5 H 2.133895 2.519327 1.091577 1.770958 0.000000 6 C 2.514839 2.706807 1.513153 2.143795 2.097246 7 O 3.624027 3.880298 2.417670 2.669304 2.850996 8 O 1.409285 1.947081 2.445849 2.742450 3.362473 9 O 2.312780 3.196271 2.788430 2.495218 3.780094 10 H 2.589821 3.504142 3.287893 2.947830 4.136000 11 O 1.396769 2.072019 2.350200 2.646186 2.559392 12 H 1.932588 2.245343 3.185730 3.563009 3.385716 6 7 8 9 10 6 C 0.000000 7 O 1.173570 0.000000 8 O 2.996062 3.977964 0.000000 9 O 3.453932 4.160928 1.422010 0.000000 10 H 4.219022 4.985403 1.879805 0.963882 0.000000 11 O 3.706802 4.738018 2.323226 2.809323 2.593653 12 H 4.411000 5.505926 2.567783 3.243368 2.887463 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650826 -0.555960 0.407573 2 1 0 -0.513437 -0.989432 1.402756 3 6 0 0.626941 -0.654551 -0.400812 4 1 0 0.528302 -0.135184 -1.353672 5 1 0 0.837545 -1.707136 -0.598934 6 6 0 1.825498 -0.120914 0.353061 7 8 0 2.847437 0.249581 -0.089252 8 8 0 -1.010840 0.768198 0.728628 9 8 0 -1.090214 1.541575 -0.462045 10 1 0 -1.970244 1.323792 -0.789439 11 8 0 -1.655899 -1.206123 -0.312205 12 1 0 -2.415713 -1.329328 0.259347 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108317 1.7220973 1.4124156 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529025620 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6482386577 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 3 cycles NFock= 3 Conv=0.59D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000038 -0.000000289 0.000000074 2 1 0.000000052 0.000000137 0.000000125 3 6 0.000000265 -0.000000507 0.000000096 4 1 -0.000000122 -0.000000055 0.000000094 5 1 -0.000000377 -0.000000256 0.000000228 6 6 -0.000000761 0.000000779 0.000000036 7 8 0.000000661 -0.000001147 0.000000587 8 8 0.000000299 0.000000764 -0.000000144 9 8 0.000000260 -0.000000303 -0.000000327 10 1 0.000000001 0.000000393 -0.000000193 11 8 -0.000000113 0.000000195 -0.000000257 12 1 -0.000000125 0.000000288 -0.000000320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001147 RMS 0.000000391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000654 RMS 0.000000203 Search for a local minimum. Step number 14 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -6.55D-11 DEPred=-7.69D-12 R= 8.52D+00 Trust test= 8.52D+00 RLast= 6.07D-05 DXMaxT set to 3.34D-01 ITU= 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00233 0.00331 0.00760 0.01127 0.02528 Eigenvalues --- 0.03310 0.04645 0.05786 0.08096 0.08563 Eigenvalues --- 0.10197 0.13657 0.14770 0.18634 0.19971 Eigenvalues --- 0.21937 0.22462 0.25754 0.26777 0.30679 Eigenvalues --- 0.30811 0.33970 0.34066 0.34557 0.39278 Eigenvalues --- 0.42694 0.47603 0.52944 0.54516 1.10589 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.80508165D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24028 0.87011 -0.06826 -0.08730 0.04517 Iteration 1 RMS(Cart)= 0.00000950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21773 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98024 0.00000 0.00000 0.00000 0.00000 1.98024 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23104 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04059 0.00000 -0.00001 0.00000 -0.00001 -3.04060 D2 1.15815 0.00000 -0.00001 0.00000 -0.00001 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 -0.00001 -0.88673 D4 -1.06508 0.00000 -0.00001 0.00000 -0.00001 -1.06509 D5 3.13366 0.00000 -0.00001 0.00000 -0.00001 3.13365 D6 1.08879 0.00000 0.00000 0.00000 0.00000 1.08878 D7 1.10177 0.00000 -0.00001 0.00000 -0.00001 1.10176 D8 -0.98268 0.00000 -0.00001 0.00000 -0.00001 -0.98268 D9 -3.02755 0.00000 -0.00001 0.00000 -0.00001 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 0.00000 0.00000 -1.16860 D13 0.79485 0.00000 0.00000 0.00000 0.00000 0.79485 D14 2.92166 0.00000 0.00000 0.00000 0.00000 2.92166 D15 -1.17694 0.00000 0.00000 0.00000 0.00000 -1.17694 D16 -2.77502 0.00000 0.00003 0.00001 0.00003 -2.77499 D17 -0.60930 0.00000 0.00003 0.00001 0.00003 -0.60927 D18 1.43557 0.00000 0.00003 0.00001 0.00004 1.43561 D19 1.43187 0.00000 -0.00002 0.00002 0.00000 1.43187 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000043 0.000006 NO RMS Displacement 0.000009 0.000004 NO Predicted change in Energy=-2.242488D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641152 0.426920 2 1 0 0.334521 1.074842 1.406548 3 6 0 -0.672268 0.660831 -0.459044 4 1 0 -0.486455 0.139584 -1.397760 5 1 0 -0.928376 1.698173 -0.682360 6 6 0 -1.883503 0.067293 0.226708 7 8 0 -2.854104 -0.363847 -0.272610 8 8 0 0.969292 -0.657870 0.785338 9 8 0 1.164647 -1.435868 -0.388829 10 1 0 2.049720 -1.171866 -0.664541 11 8 0 1.566638 1.340454 -0.238019 12 1 0 2.281797 1.511077 0.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159968 0.000000 4 H 2.160874 3.068037 1.089685 0.000000 5 H 2.133894 2.519323 1.091577 1.770958 0.000000 6 C 2.514838 2.706808 1.513153 2.143796 2.097246 7 O 3.624022 3.880299 2.417670 2.669300 2.851008 8 O 1.409284 1.947081 2.445849 2.742453 3.362472 9 O 2.312780 3.196272 2.788429 2.495221 3.780095 10 H 2.589821 3.504143 3.287891 2.947829 4.136000 11 O 1.396770 2.072019 2.350200 2.646182 2.559394 12 H 1.932588 2.245343 3.185729 3.563006 3.385716 6 7 8 9 10 6 C 0.000000 7 O 1.173570 0.000000 8 O 2.996058 3.977946 0.000000 9 O 3.453925 4.160901 1.422010 0.000000 10 H 4.219014 4.985378 1.879805 0.963882 0.000000 11 O 3.706802 4.738016 2.323226 2.809324 2.593654 12 H 4.410999 5.505923 2.567783 3.243369 2.887465 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650829 -0.555960 0.407574 2 1 0 -0.513446 -0.989435 1.402755 3 6 0 0.626937 -0.654563 -0.400811 4 1 0 0.528301 -0.135201 -1.353674 5 1 0 0.837533 -1.707150 -0.598926 6 6 0 1.825496 -0.120931 0.353061 7 8 0 2.847427 0.249584 -0.089253 8 8 0 -1.010832 0.768202 0.728628 9 8 0 -1.090195 1.541580 -0.462044 10 1 0 -1.970225 1.323806 -0.789441 11 8 0 -1.655908 -1.206113 -0.312206 12 1 0 -2.415724 -1.329311 0.259345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108210 1.7221058 1.4124203 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6530358259 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6483719167 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 3 cycles NFock= 3 Conv=0.50D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000379 -0.000000053 -0.000000207 2 1 0.000000014 0.000000042 0.000000137 3 6 -0.000000009 0.000000199 0.000000249 4 1 -0.000000213 -0.000000220 -0.000000010 5 1 -0.000000305 -0.000000141 0.000000034 6 6 0.000000187 -0.000001240 0.000000127 7 8 -0.000000179 0.000000147 0.000000521 8 8 0.000000086 0.000000588 0.000000059 9 8 0.000000332 -0.000000022 -0.000000234 10 1 0.000000158 0.000000322 -0.000000287 11 8 -0.000000437 0.000000010 -0.000000086 12 1 -0.000000014 0.000000368 -0.000000303 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001240 RMS 0.000000316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000521 RMS 0.000000167 Search for a local minimum. Step number 15 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= 5.93D-11 DEPred=-2.24D-11 R=-2.64D+00 Trust test=-2.64D+00 RLast= 6.16D-05 DXMaxT set to 1.67D-01 ITU= -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00203 0.00318 0.00845 0.01655 0.01780 Eigenvalues --- 0.02778 0.04926 0.05778 0.07988 0.08757 Eigenvalues --- 0.10299 0.13665 0.15197 0.18569 0.19779 Eigenvalues --- 0.20810 0.22615 0.25195 0.26750 0.29101 Eigenvalues --- 0.30872 0.34048 0.34159 0.34595 0.38422 Eigenvalues --- 0.41746 0.45929 0.52999 0.54099 0.99398 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-4.30421829D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.41315 0.33918 0.33441 -0.12959 0.04284 Iteration 1 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98024 0.00000 0.00000 0.00000 0.00000 1.98025 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00001 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00001 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06509 0.00000 0.00000 0.00000 0.00001 -1.06508 D5 3.13365 0.00000 0.00000 0.00000 0.00001 3.13366 D6 1.08878 0.00000 0.00000 0.00000 0.00000 1.08879 D7 1.10176 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D9 -3.02755 0.00000 0.00000 0.00000 0.00000 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16860 0.00000 0.00000 0.00000 0.00000 -1.16859 D13 0.79485 0.00000 0.00000 0.00000 0.00000 0.79485 D14 2.92166 0.00000 0.00000 0.00000 0.00000 2.92166 D15 -1.17694 0.00000 0.00000 0.00000 0.00000 -1.17694 D16 -2.77499 0.00000 -0.00002 0.00000 -0.00002 -2.77501 D17 -0.60927 0.00000 -0.00002 0.00000 -0.00002 -0.60928 D18 1.43561 0.00000 -0.00002 0.00000 -0.00002 1.43559 D19 1.43187 0.00000 0.00000 -0.00001 -0.00001 1.43186 Item Value Threshold Converged? Maximum Force 0.000001 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000028 0.000006 NO RMS Displacement 0.000007 0.000004 NO Predicted change in Energy=-9.871752D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641149 0.426920 2 1 0 0.334520 1.074839 1.406549 3 6 0 -0.672268 0.660827 -0.459043 4 1 0 -0.486455 0.139575 -1.397757 5 1 0 -0.928375 1.698168 -0.682364 6 6 0 -1.883505 0.067292 0.226708 7 8 0 -2.854112 -0.363832 -0.272609 8 8 0 0.969294 -0.657871 0.785339 9 8 0 1.164654 -1.435868 -0.388829 10 1 0 2.049722 -1.171855 -0.664545 11 8 0 1.566637 1.340453 -0.238018 12 1 0 2.281795 1.511079 0.377289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159969 0.000000 4 H 2.160875 3.068038 1.089685 0.000000 5 H 2.133894 2.519326 1.091577 1.770958 0.000000 6 C 2.514839 2.706808 1.513153 2.143796 2.097246 7 O 3.624025 3.880299 2.417670 2.669303 2.851001 8 O 1.409284 1.947081 2.445849 2.742451 3.362473 9 O 2.312780 3.196272 2.788430 2.495219 3.780094 10 H 2.589815 3.504138 3.287884 2.947820 4.135990 11 O 1.396770 2.072020 2.350200 2.646184 2.559392 12 H 1.932588 2.245343 3.185729 3.563008 3.385714 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996063 3.977958 0.000000 9 O 3.453932 4.160919 1.422011 0.000000 10 H 4.219015 4.985389 1.879805 0.963882 0.000000 11 O 3.706802 4.738017 2.323226 2.809322 2.593644 12 H 4.411000 5.505925 2.567783 3.243369 2.887458 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650827 -0.555960 0.407574 2 1 0 -0.513440 -0.989433 1.402756 3 6 0 0.626939 -0.654555 -0.400811 4 1 0 0.528302 -0.135189 -1.353672 5 1 0 0.837540 -1.707140 -0.598932 6 6 0 1.825499 -0.120922 0.353060 7 8 0 2.847434 0.249582 -0.089253 8 8 0 -1.010838 0.768199 0.728629 9 8 0 -1.090209 1.541577 -0.462044 10 1 0 -1.970234 1.323787 -0.789446 11 8 0 -1.655902 -1.206119 -0.312205 12 1 0 -2.415716 -1.329324 0.259346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108298 1.7220997 1.4124172 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529553632 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6482914554 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 3 cycles NFock= 3 Conv=0.37D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000169 0.000000025 -0.000000023 2 1 0.000000031 0.000000068 0.000000023 3 6 -0.000000016 -0.000000271 0.000000104 4 1 -0.000000159 -0.000000093 0.000000084 5 1 -0.000000324 -0.000000191 0.000000136 6 6 -0.000000041 0.000000249 0.000000346 7 8 0.000000113 -0.000000899 0.000000349 8 8 0.000000259 0.000000397 -0.000000189 9 8 0.000000117 -0.000000065 -0.000000146 10 1 0.000000208 0.000000327 -0.000000203 11 8 -0.000000298 0.000000162 -0.000000204 12 1 -0.000000059 0.000000292 -0.000000278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000899 RMS 0.000000251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000325 RMS 0.000000095 Search for a local minimum. Step number 16 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 15 16 DE= -5.47D-11 DEPred=-9.87D-12 R= 5.54D+00 Trust test= 5.54D+00 RLast= 3.81D-05 DXMaxT set to 1.67D-01 ITU= 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00280 0.00313 0.00550 0.01675 0.02204 Eigenvalues --- 0.03361 0.05368 0.05788 0.08402 0.08875 Eigenvalues --- 0.10784 0.14016 0.14674 0.15839 0.19422 Eigenvalues --- 0.20340 0.23138 0.25103 0.27381 0.28502 Eigenvalues --- 0.30987 0.34071 0.34422 0.34504 0.35927 Eigenvalues --- 0.42432 0.46083 0.53035 0.54609 0.95257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.66759 0.27988 -0.07510 0.12952 -0.00188 Iteration 1 RMS(Cart)= 0.00000395 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00000 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00000 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06508 0.00000 0.00000 0.00000 0.00000 -1.06509 D5 3.13366 0.00000 0.00000 0.00000 0.00000 3.13365 D6 1.08879 0.00000 0.00000 0.00000 0.00000 1.08878 D7 1.10176 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D9 -3.02755 0.00000 0.00000 0.00000 0.00000 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 0.00000 0.00000 -1.16860 D13 0.79485 0.00000 0.00000 0.00000 0.00001 0.79486 D14 2.92166 0.00000 0.00000 0.00000 0.00001 2.92167 D15 -1.17694 0.00000 0.00000 0.00000 0.00001 -1.17693 D16 -2.77501 0.00000 0.00001 0.00000 0.00001 -2.77500 D17 -0.60928 0.00000 0.00001 0.00000 0.00001 -0.60928 D18 1.43559 0.00000 0.00001 0.00000 0.00001 1.43560 D19 1.43186 0.00000 0.00000 0.00000 0.00000 1.43186 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000015 0.000006 NO RMS Displacement 0.000004 0.000004 YES Predicted change in Energy=-2.629632D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641151 0.426920 2 1 0 0.334520 1.074841 1.406549 3 6 0 -0.672268 0.660829 -0.459043 4 1 0 -0.486455 0.139580 -1.397759 5 1 0 -0.928376 1.698171 -0.682361 6 6 0 -1.883504 0.067291 0.226707 7 8 0 -2.854108 -0.363840 -0.272610 8 8 0 0.969294 -0.657869 0.785339 9 8 0 1.164650 -1.435868 -0.388828 10 1 0 2.049720 -1.171860 -0.664544 11 8 0 1.566637 1.340454 -0.238018 12 1 0 2.281798 1.511076 0.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159968 0.000000 4 H 2.160875 3.068038 1.089685 0.000000 5 H 2.133894 2.519324 1.091577 1.770958 0.000000 6 C 2.514839 2.706809 1.513153 2.143796 2.097246 7 O 3.624024 3.880300 2.417670 2.669302 2.851004 8 O 1.409284 1.947081 2.445849 2.742453 3.362472 9 O 2.312781 3.196272 2.788429 2.495221 3.780095 10 H 2.589817 3.504141 3.287886 2.947823 4.135994 11 O 1.396770 2.072020 2.350200 2.646183 2.559393 12 H 1.932588 2.245344 3.185730 3.563006 3.385717 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996061 3.977953 0.000000 9 O 3.453927 4.160910 1.422011 0.000000 10 H 4.219013 4.985383 1.879806 0.963882 0.000000 11 O 3.706802 4.738017 2.323225 2.809324 2.593649 12 H 4.411000 5.505925 2.567781 3.243368 2.887459 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650828 -0.555960 0.407574 2 1 0 -0.513444 -0.989434 1.402756 3 6 0 0.626938 -0.654559 -0.400811 4 1 0 0.528301 -0.135196 -1.353673 5 1 0 0.837537 -1.707145 -0.598928 6 6 0 1.825498 -0.120926 0.353061 7 8 0 2.847431 0.249582 -0.089253 8 8 0 -1.010836 0.768200 0.728629 9 8 0 -1.090201 1.541579 -0.462044 10 1 0 -1.970228 1.323797 -0.789445 11 8 0 -1.655905 -1.206116 -0.312206 12 1 0 -2.415722 -1.329314 0.259344 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108248 1.7221026 1.4124186 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529870571 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6483231474 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 2 cycles NFock= 2 Conv=0.52D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000117 0.000000127 0.000000020 2 1 0.000000058 0.000000046 -0.000000010 3 6 -0.000000153 -0.000000105 0.000000064 4 1 -0.000000156 -0.000000114 0.000000114 5 1 -0.000000302 -0.000000261 0.000000111 6 6 0.000000339 -0.000000297 0.000000418 7 8 -0.000000172 -0.000000410 0.000000301 8 8 0.000000222 0.000000161 -0.000000287 9 8 0.000000338 -0.000000002 -0.000000044 10 1 0.000000103 0.000000388 -0.000000207 11 8 -0.000000248 0.000000112 -0.000000222 12 1 -0.000000148 0.000000355 -0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000418 RMS 0.000000222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000230 RMS 0.000000082 Search for a local minimum. Step number 17 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 17 DE= 4.37D-11 DEPred=-2.63D-12 R=-1.66D+01 Trust test=-1.66D+01 RLast= 2.03D-05 DXMaxT set to 8.35D-02 ITU= -1 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00202 0.00290 0.00719 0.02108 0.02443 Eigenvalues --- 0.04326 0.05089 0.05823 0.08346 0.09227 Eigenvalues --- 0.11132 0.14232 0.15289 0.16809 0.20073 Eigenvalues --- 0.21590 0.22444 0.25418 0.27391 0.30789 Eigenvalues --- 0.31193 0.33202 0.34208 0.34393 0.35911 Eigenvalues --- 0.40993 0.46824 0.51794 0.53126 1.04411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.53192623D-12. DidBck=T Rises=F RFO-DIIS coefs: 0.24463 0.75137 0.10041 -0.20215 0.10574 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00000 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00000 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06509 0.00000 0.00000 0.00000 0.00000 -1.06509 D5 3.13365 0.00000 0.00000 0.00000 0.00000 3.13366 D6 1.08878 0.00000 0.00000 0.00000 0.00000 1.08879 D7 1.10176 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D9 -3.02755 0.00000 0.00000 0.00000 0.00000 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16860 0.00000 0.00000 0.00000 0.00000 -1.16859 D13 0.79486 0.00000 0.00000 0.00000 0.00000 0.79485 D14 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D15 -1.17693 0.00000 0.00000 0.00000 0.00000 -1.17693 D16 -2.77500 0.00000 0.00000 0.00000 0.00000 -2.77500 D17 -0.60928 0.00000 0.00000 0.00000 0.00000 -0.60928 D18 1.43560 0.00000 0.00000 0.00000 0.00000 1.43560 D19 1.43186 0.00000 0.00000 0.00000 0.00000 1.43186 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000007 0.000006 NO RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-1.316727D-12 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641150 0.426920 2 1 0 0.334520 1.074840 1.406549 3 6 0 -0.672268 0.660828 -0.459043 4 1 0 -0.486455 0.139578 -1.397758 5 1 0 -0.928375 1.698170 -0.682363 6 6 0 -1.883504 0.067293 0.226708 7 8 0 -2.854109 -0.363838 -0.272609 8 8 0 0.969293 -0.657870 0.785339 9 8 0 1.164652 -1.435869 -0.388828 10 1 0 2.049720 -1.171856 -0.664545 11 8 0 1.566637 1.340453 -0.238018 12 1 0 2.281797 1.511076 0.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159969 0.000000 4 H 2.160875 3.068038 1.089685 0.000000 5 H 2.133894 2.519325 1.091577 1.770958 0.000000 6 C 2.514839 2.706808 1.513153 2.143796 2.097246 7 O 3.624024 3.880299 2.417670 2.669302 2.851005 8 O 1.409284 1.947081 2.445849 2.742452 3.362472 9 O 2.312781 3.196272 2.788430 2.495221 3.780095 10 H 2.589815 3.504139 3.287884 2.947821 4.135991 11 O 1.396770 2.072020 2.350200 2.646183 2.559393 12 H 1.932588 2.245344 3.185730 3.563007 3.385716 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996062 3.977954 0.000000 9 O 3.453931 4.160913 1.422011 0.000000 10 H 4.219014 4.985384 1.879805 0.963882 0.000000 11 O 3.706802 4.738017 2.323225 2.809323 2.593645 12 H 4.411000 5.505924 2.567781 3.243367 2.887456 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650827 -0.555960 0.407574 2 1 0 -0.513442 -0.989434 1.402756 3 6 0 0.626938 -0.654558 -0.400811 4 1 0 0.528302 -0.135193 -1.353673 5 1 0 0.837537 -1.707144 -0.598930 6 6 0 1.825498 -0.120926 0.353060 7 8 0 2.847431 0.249584 -0.089253 8 8 0 -1.010836 0.768200 0.728629 9 8 0 -1.090204 1.541578 -0.462044 10 1 0 -1.970230 1.323791 -0.789446 11 8 0 -1.655904 -1.206117 -0.312206 12 1 0 -2.415720 -1.329316 0.259345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108266 1.7221016 1.4124181 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529768972 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6483129877 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 2 cycles NFock= 2 Conv=0.41D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000130 0.000000169 -0.000000113 2 1 0.000000061 0.000000049 0.000000006 3 6 -0.000000104 -0.000000099 0.000000090 4 1 -0.000000171 -0.000000085 0.000000112 5 1 -0.000000310 -0.000000218 0.000000139 6 6 0.000000159 -0.000000361 0.000000359 7 8 0.000000009 -0.000000445 0.000000335 8 8 0.000000364 0.000000189 -0.000000148 9 8 0.000000137 0.000000055 -0.000000131 10 1 0.000000129 0.000000292 -0.000000196 11 8 -0.000000298 0.000000131 -0.000000146 12 1 -0.000000107 0.000000321 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000445 RMS 0.000000211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000140 RMS 0.000000050 Search for a local minimum. Step number 18 out of a maximum of 56 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 18 DE= -2.42D-11 DEPred=-1.32D-12 R= 1.83D+01 Trust test= 1.83D+01 RLast= 7.79D-06 DXMaxT set to 8.35D-02 ITU= 0 -1 0 -1 0 0 0 0 0 0 0 0 1 1 1 0 1 0 Eigenvalues --- 0.00323 0.00610 0.00948 0.01825 0.02645 Eigenvalues --- 0.04713 0.05527 0.05998 0.07896 0.09361 Eigenvalues --- 0.10512 0.13356 0.15492 0.15729 0.19854 Eigenvalues --- 0.22112 0.23109 0.25099 0.27409 0.30251 Eigenvalues --- 0.31222 0.32555 0.34240 0.34668 0.35960 Eigenvalues --- 0.40709 0.45023 0.53049 0.53298 1.05783 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda= 0.00000000D+00. DidBck=T Rises=F RFO-DIIS coefs: 0.45224 0.30333 0.38944 -0.02866 -0.11636 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85944 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00000 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00000 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06509 0.00000 0.00000 0.00000 0.00000 -1.06509 D5 3.13366 0.00000 0.00000 0.00000 0.00000 3.13366 D6 1.08879 0.00000 0.00000 0.00000 0.00000 1.08878 D7 1.10176 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D9 -3.02755 0.00000 0.00000 0.00000 0.00000 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 0.00000 0.00000 -1.16859 D13 0.79485 0.00000 0.00000 0.00000 0.00000 0.79485 D14 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D15 -1.17693 0.00000 0.00000 0.00000 0.00000 -1.17693 D16 -2.77500 0.00000 0.00000 0.00000 0.00000 -2.77500 D17 -0.60928 0.00000 0.00000 0.00000 0.00000 -0.60928 D18 1.43560 0.00000 0.00000 0.00000 0.00000 1.43560 D19 1.43186 0.00000 0.00000 0.00000 0.00000 1.43186 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000002 0.000006 YES RMS Displacement 0.000001 0.000004 YES Predicted change in Energy=-2.999299D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5152 -DE/DX = 0.0 ! ! R3 R(1,8) 1.4093 -DE/DX = 0.0 ! ! R4 R(1,11) 1.3968 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0916 -DE/DX = 0.0 ! ! R7 R(3,6) 1.5132 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1736 -DE/DX = 0.0 ! ! R9 R(8,9) 1.422 -DE/DX = 0.0 ! ! R10 R(9,10) 0.9639 -DE/DX = 0.0 ! ! R11 R(11,12) 0.9587 -DE/DX = 0.0 ! ! A1 A(2,1,3) 110.7069 -DE/DX = 0.0 ! ! A2 A(2,1,8) 101.3682 -DE/DX = 0.0 ! ! A3 A(2,1,11) 112.0027 -DE/DX = 0.0 ! ! A4 A(3,1,8) 113.4597 -DE/DX = 0.0 ! ! A5 A(3,1,11) 107.5531 -DE/DX = 0.0 ! ! A6 A(8,1,11) 111.7733 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.0495 -DE/DX = 0.0 ! ! A8 A(1,3,5) 108.8005 -DE/DX = 0.0 ! ! A9 A(1,3,6) 112.285 -DE/DX = 0.0 ! ! A10 A(4,3,5) 108.5631 -DE/DX = 0.0 ! ! A11 A(4,3,6) 109.8324 -DE/DX = 0.0 ! ! A12 A(5,3,6) 106.1212 -DE/DX = 0.0 ! ! A13 A(3,6,7) 127.8295 -DE/DX = 0.0 ! ! A14 A(1,8,9) 109.5432 -DE/DX = 0.0 ! ! A15 A(8,9,10) 102.268 -DE/DX = 0.0 ! ! A16 A(1,11,12) 108.8373 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -174.2135 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 66.3567 -DE/DX = 0.0 ! ! D3 D(2,1,3,6) -50.8058 -DE/DX = 0.0 ! ! D4 D(8,1,3,4) -61.0249 -DE/DX = 0.0 ! ! D5 D(8,1,3,5) 179.5453 -DE/DX = 0.0 ! ! D6 D(8,1,3,6) 62.3828 -DE/DX = 0.0 ! ! D7 D(11,1,3,4) 63.1264 -DE/DX = 0.0 ! ! D8 D(11,1,3,5) -56.3034 -DE/DX = 0.0 ! ! D9 D(11,1,3,6) -173.4659 -DE/DX = 0.0 ! ! D10 D(2,1,8,9) 173.5847 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) 54.8721 -DE/DX = 0.0 ! ! D12 D(11,1,8,9) -66.9555 -DE/DX = 0.0 ! ! D13 D(2,1,11,12) 45.5418 -DE/DX = 0.0 ! ! D14 D(3,1,11,12) 167.3991 -DE/DX = 0.0 ! ! D15 D(8,1,11,12) -67.4333 -DE/DX = 0.0 ! ! D16 D(1,3,6,7) -158.9956 -DE/DX = 0.0 ! ! D17 D(4,3,6,7) -34.9089 -DE/DX = 0.0 ! ! D18 D(5,3,6,7) 82.2538 -DE/DX = 0.0 ! ! D19 D(1,8,9,10) 82.0395 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641150 0.426920 2 1 0 0.334520 1.074840 1.406549 3 6 0 -0.672268 0.660828 -0.459043 4 1 0 -0.486455 0.139578 -1.397758 5 1 0 -0.928375 1.698170 -0.682363 6 6 0 -1.883504 0.067293 0.226708 7 8 0 -2.854109 -0.363838 -0.272609 8 8 0 0.969293 -0.657870 0.785339 9 8 0 1.164652 -1.435869 -0.388828 10 1 0 2.049720 -1.171856 -0.664545 11 8 0 1.566637 1.340453 -0.238018 12 1 0 2.281797 1.511076 0.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159969 0.000000 4 H 2.160875 3.068038 1.089685 0.000000 5 H 2.133894 2.519325 1.091577 1.770958 0.000000 6 C 2.514839 2.706808 1.513153 2.143796 2.097246 7 O 3.624024 3.880299 2.417670 2.669302 2.851005 8 O 1.409284 1.947081 2.445849 2.742452 3.362472 9 O 2.312781 3.196272 2.788430 2.495221 3.780095 10 H 2.589815 3.504139 3.287884 2.947821 4.135991 11 O 1.396770 2.072020 2.350200 2.646183 2.559393 12 H 1.932588 2.245344 3.185730 3.563007 3.385716 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996062 3.977954 0.000000 9 O 3.453931 4.160913 1.422011 0.000000 10 H 4.219014 4.985384 1.879805 0.963882 0.000000 11 O 3.706802 4.738017 2.323225 2.809323 2.593645 12 H 4.411000 5.505924 2.567781 3.243367 2.887456 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650827 -0.555960 0.407574 2 1 0 -0.513442 -0.989434 1.402756 3 6 0 0.626938 -0.654558 -0.400811 4 1 0 0.528302 -0.135193 -1.353673 5 1 0 0.837537 -1.707144 -0.598930 6 6 0 1.825498 -0.120926 0.353060 7 8 0 2.847431 0.249584 -0.089253 8 8 0 -1.010836 0.768200 0.728629 9 8 0 -1.090204 1.541578 -0.462044 10 1 0 -1.970230 1.323791 -0.789446 11 8 0 -1.655904 -1.206117 -0.312206 12 1 0 -2.415720 -1.329316 0.259345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108266 1.7221016 1.4124181 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33461 -19.32497 -19.30045 -19.29302 -10.41649 Alpha occ. eigenvalues -- -10.38643 -10.32722 -1.26458 -1.20429 -1.17102 Alpha occ. eigenvalues -- -1.03120 -0.90059 -0.76109 -0.69194 -0.63616 Alpha occ. eigenvalues -- -0.63079 -0.61358 -0.56466 -0.55563 -0.54563 Alpha occ. eigenvalues -- -0.53547 -0.50840 -0.47999 -0.45598 -0.43380 Alpha occ. eigenvalues -- -0.40001 -0.39145 -0.28326 Alpha virt. eigenvalues -- 0.02051 0.03567 0.03923 0.03994 0.05006 Alpha virt. eigenvalues -- 0.06139 0.07446 0.08320 0.09211 0.10119 Alpha virt. eigenvalues -- 0.10596 0.10909 0.12265 0.12565 0.12866 Alpha virt. eigenvalues -- 0.13532 0.15041 0.15368 0.15765 0.17735 Alpha virt. eigenvalues -- 0.18406 0.19002 0.19615 0.20124 0.20321 Alpha virt. eigenvalues -- 0.22146 0.22666 0.22951 0.23911 0.25240 Alpha virt. eigenvalues -- 0.25509 0.26169 0.26324 0.27112 0.27976 Alpha virt. eigenvalues -- 0.28265 0.29137 0.30280 0.30922 0.31212 Alpha virt. eigenvalues -- 0.32474 0.33407 0.33630 0.34753 0.35344 Alpha virt. eigenvalues -- 0.35810 0.36163 0.36775 0.38366 0.39578 Alpha virt. eigenvalues -- 0.40524 0.40631 0.41447 0.42256 0.42760 Alpha virt. eigenvalues -- 0.43542 0.44270 0.44919 0.45539 0.46318 Alpha virt. eigenvalues -- 0.46596 0.47139 0.48232 0.49776 0.50400 Alpha virt. eigenvalues -- 0.51569 0.52083 0.52712 0.53499 0.54766 Alpha virt. eigenvalues -- 0.55240 0.56915 0.58206 0.60325 0.61487 Alpha virt. eigenvalues -- 0.62383 0.63164 0.64863 0.66576 0.67615 Alpha virt. eigenvalues -- 0.68230 0.68888 0.70210 0.72044 0.73062 Alpha virt. eigenvalues -- 0.73375 0.75189 0.75490 0.76476 0.77006 Alpha virt. eigenvalues -- 0.79079 0.79527 0.80336 0.81003 0.81784 Alpha virt. eigenvalues -- 0.83602 0.83665 0.84186 0.86900 0.87936 Alpha virt. eigenvalues -- 0.88474 0.89022 0.91203 0.91757 0.91960 Alpha virt. eigenvalues -- 0.93307 0.93610 0.93861 0.95161 0.95908 Alpha virt. eigenvalues -- 0.96250 0.97218 0.99055 0.99481 1.00607 Alpha virt. eigenvalues -- 1.01884 1.02813 1.03456 1.04648 1.05444 Alpha virt. eigenvalues -- 1.06780 1.07286 1.08907 1.10234 1.10370 Alpha virt. eigenvalues -- 1.12053 1.13377 1.14896 1.15008 1.15692 Alpha virt. eigenvalues -- 1.17465 1.18427 1.19173 1.20575 1.21478 Alpha virt. eigenvalues -- 1.23164 1.24672 1.26382 1.27785 1.28891 Alpha virt. eigenvalues -- 1.29583 1.31340 1.33284 1.34602 1.34648 Alpha virt. eigenvalues -- 1.35808 1.36330 1.38491 1.39329 1.40217 Alpha virt. eigenvalues -- 1.41632 1.42479 1.42897 1.44101 1.46066 Alpha virt. eigenvalues -- 1.47027 1.47809 1.49043 1.50784 1.52268 Alpha virt. eigenvalues -- 1.52707 1.54557 1.55509 1.56268 1.59024 Alpha virt. eigenvalues -- 1.60551 1.61391 1.62244 1.63763 1.66046 Alpha virt. eigenvalues -- 1.66167 1.67337 1.69011 1.71849 1.73081 Alpha virt. eigenvalues -- 1.74571 1.75222 1.76306 1.78320 1.80530 Alpha virt. eigenvalues -- 1.81443 1.83473 1.85182 1.85228 1.87385 Alpha virt. eigenvalues -- 1.88309 1.91291 1.92569 1.93923 1.96417 Alpha virt. eigenvalues -- 1.98110 2.03902 2.04926 2.06050 2.07080 Alpha virt. eigenvalues -- 2.09573 2.10453 2.12246 2.15035 2.15495 Alpha virt. eigenvalues -- 2.17161 2.18415 2.20107 2.23531 2.24679 Alpha virt. eigenvalues -- 2.27318 2.28203 2.30194 2.30968 2.33200 Alpha virt. eigenvalues -- 2.35317 2.37177 2.37437 2.38595 2.40386 Alpha virt. eigenvalues -- 2.41190 2.43305 2.45154 2.47223 2.48714 Alpha virt. eigenvalues -- 2.51901 2.54665 2.56984 2.60473 2.62028 Alpha virt. eigenvalues -- 2.62433 2.63297 2.65845 2.66286 2.67607 Alpha virt. eigenvalues -- 2.70581 2.71520 2.72817 2.73739 2.78352 Alpha virt. eigenvalues -- 2.79861 2.82012 2.83062 2.85994 2.86228 Alpha virt. eigenvalues -- 2.87802 2.90454 2.93825 2.95713 2.97810 Alpha virt. eigenvalues -- 2.99102 3.01314 3.03433 3.05845 3.08722 Alpha virt. eigenvalues -- 3.12690 3.14680 3.14914 3.19244 3.23304 Alpha virt. eigenvalues -- 3.25376 3.30769 3.31753 3.34892 3.35856 Alpha virt. eigenvalues -- 3.37739 3.42164 3.43406 3.44517 3.48529 Alpha virt. eigenvalues -- 3.50111 3.50906 3.52402 3.56100 3.57728 Alpha virt. eigenvalues -- 3.61019 3.61964 3.62695 3.65070 3.66936 Alpha virt. eigenvalues -- 3.69450 3.73755 3.75833 3.77081 3.81031 Alpha virt. eigenvalues -- 3.84082 3.85103 3.88182 3.89632 3.90518 Alpha virt. eigenvalues -- 3.93348 3.96764 3.98503 4.01286 4.05486 Alpha virt. eigenvalues -- 4.07203 4.09476 4.11716 4.13356 4.15697 Alpha virt. eigenvalues -- 4.18495 4.19157 4.23332 4.26365 4.27298 Alpha virt. eigenvalues -- 4.29327 4.30248 4.31266 4.34839 4.38649 Alpha virt. eigenvalues -- 4.39033 4.41146 4.45800 4.47638 4.49071 Alpha virt. eigenvalues -- 4.53688 4.56862 4.57868 4.63161 4.63863 Alpha virt. eigenvalues -- 4.66643 4.71043 4.72608 4.79128 4.83443 Alpha virt. eigenvalues -- 4.85682 4.87185 4.88341 4.93431 4.94252 Alpha virt. eigenvalues -- 4.95964 4.99415 5.03921 5.07598 5.11013 Alpha virt. eigenvalues -- 5.12765 5.14427 5.16909 5.20892 5.24881 Alpha virt. eigenvalues -- 5.26783 5.27703 5.33719 5.36315 5.37483 Alpha virt. eigenvalues -- 5.39635 5.53225 5.59070 5.64698 5.73572 Alpha virt. eigenvalues -- 5.78971 5.80914 5.84954 5.93977 6.07299 Alpha virt. eigenvalues -- 6.09098 6.20497 6.21054 6.23285 6.25748 Alpha virt. eigenvalues -- 6.29464 6.34915 6.39426 6.45335 6.50371 Alpha virt. eigenvalues -- 6.51629 6.53523 6.54493 6.56491 6.57566 Alpha virt. eigenvalues -- 6.60658 6.64847 6.71299 6.76675 6.80455 Alpha virt. eigenvalues -- 6.81851 6.84433 6.86837 6.87768 6.89667 Alpha virt. eigenvalues -- 6.92565 6.95615 6.96940 6.97521 6.98543 Alpha virt. eigenvalues -- 7.01684 7.04381 7.05873 7.10033 7.11100 Alpha virt. eigenvalues -- 7.16841 7.19294 7.20867 7.24197 7.29780 Alpha virt. eigenvalues -- 7.30980 7.31821 7.35754 7.47630 7.49282 Alpha virt. eigenvalues -- 7.63142 7.69124 7.74556 7.83982 8.12820 Alpha virt. eigenvalues -- 8.18545 8.36376 14.54726 14.88262 15.15632 Alpha virt. eigenvalues -- 15.27607 15.95141 17.30450 18.23416 Beta occ. eigenvalues -- -19.33457 -19.32495 -19.29323 -19.29298 -10.41653 Beta occ. eigenvalues -- -10.37818 -10.32420 -1.26451 -1.18741 -1.17096 Beta occ. eigenvalues -- -1.03101 -0.89162 -0.75563 -0.68678 -0.63438 Beta occ. eigenvalues -- -0.61527 -0.60991 -0.55133 -0.54510 -0.53704 Beta occ. eigenvalues -- -0.52987 -0.47869 -0.47240 -0.44390 -0.43357 Beta occ. eigenvalues -- -0.39962 -0.39068 Beta virt. eigenvalues -- -0.00188 0.02301 0.03906 0.04696 0.05374 Beta virt. eigenvalues -- 0.05695 0.06775 0.07876 0.08638 0.09462 Beta virt. eigenvalues -- 0.10761 0.11109 0.11606 0.12637 0.13110 Beta virt. eigenvalues -- 0.13477 0.14212 0.15446 0.15551 0.16152 Beta virt. eigenvalues -- 0.17994 0.18685 0.19446 0.19998 0.20335 Beta virt. eigenvalues -- 0.20621 0.22390 0.22869 0.23636 0.24222 Beta virt. eigenvalues -- 0.25584 0.25889 0.26436 0.26625 0.27454 Beta virt. eigenvalues -- 0.28347 0.28558 0.29466 0.30493 0.30976 Beta virt. eigenvalues -- 0.31434 0.32827 0.33522 0.33891 0.34842 Beta virt. eigenvalues -- 0.35499 0.35973 0.36439 0.36908 0.38609 Beta virt. eigenvalues -- 0.39935 0.40688 0.40982 0.41739 0.42660 Beta virt. eigenvalues -- 0.42925 0.43617 0.44398 0.45112 0.45673 Beta virt. eigenvalues -- 0.46471 0.46709 0.47501 0.48574 0.50006 Beta virt. eigenvalues -- 0.50551 0.51667 0.52267 0.52793 0.53854 Beta virt. eigenvalues -- 0.55141 0.55415 0.57061 0.58336 0.60452 Beta virt. eigenvalues -- 0.61648 0.62490 0.63296 0.65203 0.66835 Beta virt. eigenvalues -- 0.67788 0.68514 0.69151 0.70352 0.72183 Beta virt. eigenvalues -- 0.73175 0.73512 0.75292 0.75669 0.76552 Beta virt. eigenvalues -- 0.77129 0.79146 0.79924 0.80583 0.81173 Beta virt. eigenvalues -- 0.81908 0.83726 0.83855 0.84326 0.87010 Beta virt. eigenvalues -- 0.88064 0.88556 0.89081 0.91185 0.91843 Beta virt. eigenvalues -- 0.92138 0.93564 0.93761 0.93940 0.95287 Beta virt. eigenvalues -- 0.96083 0.96498 0.97448 0.99395 0.99572 Beta virt. eigenvalues -- 1.00797 1.02171 1.02914 1.03629 1.04834 Beta virt. eigenvalues -- 1.05487 1.06909 1.07588 1.09128 1.10329 Beta virt. eigenvalues -- 1.10592 1.12117 1.13715 1.15033 1.15121 Beta virt. eigenvalues -- 1.15816 1.17523 1.18625 1.19205 1.20709 Beta virt. eigenvalues -- 1.21520 1.23240 1.24742 1.26415 1.27930 Beta virt. eigenvalues -- 1.29011 1.29684 1.31448 1.33320 1.34724 Beta virt. eigenvalues -- 1.34931 1.35977 1.36680 1.38566 1.39418 Beta virt. eigenvalues -- 1.40307 1.41827 1.42614 1.43233 1.44243 Beta virt. eigenvalues -- 1.46236 1.47217 1.47943 1.49035 1.50976 Beta virt. eigenvalues -- 1.52359 1.52856 1.54672 1.55606 1.56641 Beta virt. eigenvalues -- 1.59185 1.60738 1.61730 1.62592 1.63964 Beta virt. eigenvalues -- 1.66272 1.66402 1.67449 1.69124 1.71929 Beta virt. eigenvalues -- 1.73286 1.74667 1.75581 1.76498 1.78499 Beta virt. eigenvalues -- 1.80803 1.81571 1.83642 1.85367 1.85560 Beta virt. eigenvalues -- 1.87578 1.88441 1.91396 1.92902 1.94087 Beta virt. eigenvalues -- 1.96611 1.98359 2.04069 2.05131 2.06235 Beta virt. eigenvalues -- 2.07204 2.09686 2.10782 2.12515 2.15215 Beta virt. eigenvalues -- 2.15682 2.17290 2.18687 2.20181 2.23655 Beta virt. eigenvalues -- 2.24981 2.27412 2.28577 2.30515 2.31287 Beta virt. eigenvalues -- 2.33321 2.35525 2.37459 2.37863 2.39032 Beta virt. eigenvalues -- 2.40531 2.41495 2.43482 2.45501 2.47284 Beta virt. eigenvalues -- 2.48902 2.52118 2.55015 2.57075 2.60716 Beta virt. eigenvalues -- 2.62132 2.63003 2.63739 2.66164 2.66776 Beta virt. eigenvalues -- 2.67859 2.70862 2.71891 2.73328 2.73934 Beta virt. eigenvalues -- 2.78557 2.80100 2.82386 2.83397 2.86342 Beta virt. eigenvalues -- 2.86677 2.88048 2.90625 2.93951 2.96115 Beta virt. eigenvalues -- 2.98125 2.99280 3.01501 3.03595 3.06307 Beta virt. eigenvalues -- 3.08828 3.12813 3.14955 3.15576 3.20178 Beta virt. eigenvalues -- 3.23980 3.25610 3.31703 3.32676 3.35399 Beta virt. eigenvalues -- 3.36409 3.38423 3.42701 3.45372 3.45693 Beta virt. eigenvalues -- 3.49470 3.51750 3.52990 3.54164 3.57330 Beta virt. eigenvalues -- 3.59200 3.61703 3.62858 3.63389 3.65490 Beta virt. eigenvalues -- 3.68103 3.70247 3.74266 3.76161 3.77633 Beta virt. eigenvalues -- 3.81480 3.84407 3.85589 3.88334 3.89890 Beta virt. eigenvalues -- 3.90908 3.93684 3.97095 3.98752 4.01758 Beta virt. eigenvalues -- 4.05679 4.07565 4.09787 4.12209 4.13852 Beta virt. eigenvalues -- 4.16055 4.18759 4.19512 4.23587 4.26900 Beta virt. eigenvalues -- 4.27608 4.29753 4.30694 4.31525 4.35481 Beta virt. eigenvalues -- 4.38949 4.39170 4.41551 4.45932 4.48089 Beta virt. eigenvalues -- 4.49241 4.54019 4.57111 4.58097 4.63419 Beta virt. eigenvalues -- 4.64053 4.66892 4.71715 4.72974 4.79283 Beta virt. eigenvalues -- 4.83935 4.85891 4.87501 4.88708 4.93559 Beta virt. eigenvalues -- 4.94455 4.96185 4.99583 5.04036 5.08097 Beta virt. eigenvalues -- 5.11092 5.13326 5.14731 5.17206 5.21039 Beta virt. eigenvalues -- 5.25154 5.27134 5.28010 5.34037 5.36804 Beta virt. eigenvalues -- 5.38106 5.40017 5.53530 5.59300 5.64785 Beta virt. eigenvalues -- 5.73779 5.79563 5.81034 5.85066 5.94295 Beta virt. eigenvalues -- 6.07722 6.09189 6.20950 6.22269 6.24177 Beta virt. eigenvalues -- 6.26373 6.29493 6.35019 6.39471 6.45418 Beta virt. eigenvalues -- 6.50404 6.51946 6.54470 6.54682 6.56851 Beta virt. eigenvalues -- 6.58283 6.60856 6.64900 6.71340 6.76738 Beta virt. eigenvalues -- 6.82018 6.82975 6.86072 6.87141 6.88010 Beta virt. eigenvalues -- 6.89794 6.92590 6.95636 6.97016 6.97674 Beta virt. eigenvalues -- 7.00105 7.01754 7.04545 7.05920 7.10063 Beta virt. eigenvalues -- 7.11975 7.17103 7.19591 7.21258 7.24327 Beta virt. eigenvalues -- 7.30054 7.32197 7.33513 7.35918 7.47673 Beta virt. eigenvalues -- 7.49395 7.63154 7.69131 7.74577 7.83997 Beta virt. eigenvalues -- 8.12826 8.18549 8.36382 14.54763 14.88720 Beta virt. eigenvalues -- 15.16792 15.28225 15.95206 17.30738 18.23597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217826 0.342153 -0.107500 -0.108265 0.021345 -0.015940 2 H 0.342153 0.379284 -0.053071 0.005643 -0.001666 -0.027482 3 C -0.107500 -0.053071 5.689007 0.364623 0.403413 -0.122216 4 H -0.108265 0.005643 0.364623 0.503651 -0.038667 0.038136 5 H 0.021345 -0.001666 0.403413 -0.038667 0.378730 -0.033310 6 C -0.015940 -0.027482 -0.122216 0.038136 -0.033310 5.967687 7 O 0.028356 0.002989 -0.022173 0.018021 -0.009474 0.090857 8 O -0.030576 0.018801 0.029831 -0.000266 -0.005405 -0.010624 9 O 0.015777 -0.009627 -0.022967 -0.026376 0.007245 0.005617 10 H -0.007388 -0.001461 0.006740 -0.005615 -0.000005 -0.001176 11 O 0.000235 -0.042154 0.023560 0.005638 -0.005075 0.019404 12 H 0.039937 -0.001483 -0.003668 -0.002253 -0.001199 -0.000570 7 8 9 10 11 12 1 C 0.028356 -0.030576 0.015777 -0.007388 0.000235 0.039937 2 H 0.002989 0.018801 -0.009627 -0.001461 -0.042154 -0.001483 3 C -0.022173 0.029831 -0.022967 0.006740 0.023560 -0.003668 4 H 0.018021 -0.000266 -0.026376 -0.005615 0.005638 -0.002253 5 H -0.009474 -0.005405 0.007245 -0.000005 -0.005075 -0.001199 6 C 0.090857 -0.010624 0.005617 -0.001176 0.019404 -0.000570 7 O 8.397653 0.000672 -0.002365 -0.000056 -0.001379 0.000228 8 O 0.000672 8.627372 -0.243338 0.043307 -0.041118 -0.007280 9 O -0.002365 -0.243338 8.344287 0.206199 -0.000969 0.002852 10 H -0.000056 0.043307 0.206199 0.565632 0.025940 -0.000077 11 O -0.001379 -0.041118 -0.000969 0.025940 8.370523 0.189360 12 H 0.000228 -0.007280 0.002852 -0.000077 0.189360 0.673055 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.051489 0.002245 0.028103 -0.012345 0.009396 -0.088733 2 H 0.002245 -0.018840 -0.002971 -0.004238 -0.000685 0.002777 3 C 0.028103 -0.002971 0.255148 -0.046397 0.007322 -0.124127 4 H -0.012345 -0.004238 -0.046397 0.023017 -0.005543 0.073535 5 H 0.009396 -0.000685 0.007322 -0.005543 -0.008463 -0.016470 6 C -0.088733 0.002777 -0.124127 0.073535 -0.016470 1.005347 7 O 0.006880 0.000559 0.010197 -0.004880 0.002056 -0.199499 8 O -0.000135 -0.000246 -0.001465 -0.000202 -0.000528 0.003842 9 O -0.000600 -0.000719 0.002000 -0.001472 0.000189 -0.001268 10 H 0.001894 -0.000002 -0.000113 -0.000698 0.000017 -0.001483 11 O -0.006721 0.002008 -0.000020 0.003204 -0.001503 0.003085 12 H -0.004342 0.002530 0.001725 0.000979 0.000167 0.000451 7 8 9 10 11 12 1 C 0.006880 -0.000135 -0.000600 0.001894 -0.006721 -0.004342 2 H 0.000559 -0.000246 -0.000719 -0.000002 0.002008 0.002530 3 C 0.010197 -0.001465 0.002000 -0.000113 -0.000020 0.001725 4 H -0.004880 -0.000202 -0.001472 -0.000698 0.003204 0.000979 5 H 0.002056 -0.000528 0.000189 0.000017 -0.001503 0.000167 6 C -0.199499 0.003842 -0.001268 -0.001483 0.003085 0.000451 7 O 0.412503 -0.000433 0.000154 0.000030 -0.000114 0.000037 8 O -0.000433 0.002332 0.000793 -0.000189 -0.000524 -0.000833 9 O 0.000154 0.000793 0.000331 0.000529 0.000203 0.000295 10 H 0.000030 -0.000189 0.000529 -0.000546 -0.000240 -0.000015 11 O -0.000114 -0.000524 0.000203 -0.000240 0.000360 0.002156 12 H 0.000037 -0.000833 0.000295 -0.000015 0.002156 -0.001889 Mulliken charges and spin densities: 1 2 1 C 0.604039 -0.012867 2 H 0.388074 -0.017583 3 C -0.185579 0.129402 4 H 0.245731 0.024959 5 H 0.284067 -0.014045 6 C 0.089618 0.657456 7 O -0.503331 0.227490 8 O -0.381376 0.002414 9 O -0.276334 0.000436 10 H 0.167962 -0.000816 11 O -0.543966 0.001894 12 H 0.111096 0.001262 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.992112 -0.030451 3 C 0.344220 0.140315 6 C 0.089618 0.657456 7 O -0.503331 0.227490 8 O -0.381376 0.002414 9 O -0.108373 -0.000381 11 O -0.432870 0.003156 Electronic spatial extent (au): = 814.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4194 Y= -2.3338 Z= -0.1317 Tot= 4.1420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9028 YY= -41.2511 ZZ= -40.2904 XY= -1.3165 XZ= -1.0450 YZ= -3.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0880 YY= -0.4364 ZZ= 0.5244 XY= -1.3165 XZ= -1.0450 YZ= -3.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.4844 YYY= -0.7424 ZZZ= -3.8781 XYY= -2.4845 XXY= -3.6086 XXZ= -0.4297 XZZ= -4.9448 YZZ= 1.1088 YYZ= 0.5137 XYZ= 8.1568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -642.2090 YYYY= -242.7044 ZZZZ= -99.9886 XXXY= -1.4154 XXXZ= 0.4882 YYYX= 0.4614 YYYZ= -3.6067 ZZZX= -3.6657 ZZZY= -5.8183 XXYY= -127.9990 XXZZ= -122.4078 YYZZ= -54.6476 XXYZ= -14.7313 YYXZ= -2.6863 ZZXY= -1.1612 N-N= 3.076483129877D+02 E-N=-1.598021657401D+03 KE= 4.158111991172D+02 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00107 -1.20316 -0.42932 -0.40133 2 H(1) -0.00002 -0.09731 -0.03472 -0.03246 3 C(13) 0.11753 132.13028 47.14737 44.07392 4 H(1) 0.00514 22.95320 8.19027 7.65636 5 H(1) -0.00177 -7.92657 -2.82840 -2.64402 6 C(13) 0.28799 323.75072 115.52230 107.99162 7 O(17) 0.05189 -31.45285 -11.22316 -10.49154 8 O(17) 0.00098 -0.59113 -0.21093 -0.19718 9 O(17) 0.00034 -0.20768 -0.07411 -0.06927 10 H(1) -0.00001 -0.02481 -0.00885 -0.00828 11 O(17) 0.00508 -3.07878 -1.09859 -1.02697 12 H(1) 0.00022 0.96691 0.34502 0.32253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015450 -0.007477 -0.007973 2 Atom 0.008945 -0.005564 -0.003381 3 Atom 0.092473 -0.073628 -0.018845 4 Atom -0.003757 -0.008237 0.011994 5 Atom -0.008643 0.017067 -0.008424 6 Atom -0.339248 -0.323798 0.663046 7 Atom -0.622614 -0.724632 1.347246 8 Atom 0.004820 -0.001298 -0.003522 9 Atom 0.001673 -0.000394 -0.001279 10 Atom 0.002529 -0.001082 -0.001447 11 Atom 0.001923 -0.002059 0.000136 12 Atom 0.003030 -0.001404 -0.001626 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002866 0.005983 -0.001138 2 Atom 0.006438 -0.005307 -0.002113 3 Atom 0.093085 0.135880 0.065853 4 Atom 0.004576 0.012858 -0.008616 5 Atom 0.007270 0.008772 0.012896 6 Atom -0.010711 -0.082446 0.012780 7 Atom 0.065646 0.273848 0.202947 8 Atom -0.001430 0.001085 0.004546 9 Atom -0.005246 0.000595 0.002442 10 Atom -0.001873 0.001248 -0.000432 11 Atom 0.002589 -0.001338 -0.001413 12 Atom 0.001308 -0.000059 0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0105 -1.413 -0.504 -0.471 -0.2453 0.5321 0.8104 1 C(13) Bbb -0.0066 -0.888 -0.317 -0.296 0.0374 0.8405 -0.5405 Bcc 0.0171 2.301 0.821 0.768 0.9687 0.1023 0.2261 Baa -0.0080 -4.275 -1.525 -1.426 -0.3463 0.9376 0.0311 2 H(1) Bbb -0.0053 -2.843 -1.015 -0.948 0.3136 0.0845 0.9458 Bcc 0.0133 7.118 2.540 2.374 0.8842 0.3372 -0.3233 Baa -0.1178 -15.802 -5.639 -5.271 -0.0985 0.8855 -0.4541 3 C(13) Bbb -0.1091 -14.644 -5.225 -4.885 -0.6246 0.3003 0.7209 Bcc 0.2269 30.447 10.864 10.156 0.7747 0.3547 0.5234 Baa -0.0182 -9.728 -3.471 -3.245 -0.6044 0.6606 0.4454 4 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 0.6684 0.7247 -0.1677 Bcc 0.0203 10.807 3.856 3.605 0.4335 -0.1963 0.8795 Baa -0.0179 -9.573 -3.416 -3.193 -0.6082 -0.1601 0.7775 5 H(1) Bbb -0.0076 -4.032 -1.439 -1.345 0.7394 -0.4705 0.4816 Bcc 0.0255 13.605 4.855 4.538 0.2887 0.8677 0.4045 Baa -0.3496 -46.914 -16.740 -15.649 0.9333 0.3519 0.0715 6 C(13) Bbb -0.3204 -42.990 -15.340 -14.340 -0.3497 0.9359 -0.0415 Bcc 0.6700 89.903 32.080 29.989 -0.0816 0.0137 0.9966 Baa -0.7594 54.951 19.608 18.330 -0.3614 0.9314 -0.0428 7 O(17) Bbb -0.6459 46.736 16.677 15.590 0.9224 0.3504 -0.1624 Bcc 1.4053 -101.687 -36.285 -33.919 0.1363 0.0981 0.9858 Baa -0.0073 0.531 0.189 0.177 -0.1416 -0.6165 0.7745 8 O(17) Bbb 0.0022 -0.159 -0.057 -0.053 0.1526 0.7595 0.6324 Bcc 0.0051 -0.372 -0.133 -0.124 0.9781 -0.2078 0.0134 Baa -0.0059 0.423 0.151 0.141 0.5341 0.7150 -0.4511 9 O(17) Bbb -0.0003 0.022 0.008 0.007 0.4048 0.2522 0.8789 Bcc 0.0062 -0.445 -0.159 -0.149 0.7422 -0.6520 -0.1547 Baa -0.0019 -1.030 -0.368 -0.344 0.4505 0.7381 -0.5023 10 H(1) Bbb -0.0017 -0.925 -0.330 -0.308 0.0042 0.5609 0.8279 Bcc 0.0037 1.955 0.698 0.652 0.8928 -0.3750 0.2496 Baa -0.0035 0.252 0.090 0.084 -0.3792 0.9008 0.2116 11 O(17) Bbb -0.0006 0.042 0.015 0.014 0.4764 -0.0060 0.8792 Bcc 0.0041 -0.294 -0.105 -0.098 0.7932 0.4342 -0.4269 Baa -0.0018 -0.944 -0.337 -0.315 -0.2589 0.9394 -0.2246 12 H(1) Bbb -0.0016 -0.864 -0.308 -0.288 -0.0494 0.2193 0.9744 Bcc 0.0034 1.807 0.645 0.603 0.9646 0.2634 -0.0104 --------------------------------------------------------------------------------- 1\1\GINC-NODE357\FOpt\UwB97XD\Aug-CC-pVTZ\C3H5O4(2)\ROOT\13-Jan-2016\0 \\# opt=verytight int=ultrafine freq wb97xd/aug-cc-pvtz\\Titlecard req uired\\0,2\C,0.5567862195,0.6411504356,0.4269204496\H,0.3345197262,1.0 748399015,1.4065493827\C,-0.6722679967,0.6608281732,-0.4590434746\H,-0 .4864552338,0.139578085,-1.3977582087\H,-0.9283751301,1.6981698439,-0. 6823631836\C,-1.8835043459,0.0672931365,0.2267075524\O,-2.8541093357,- 0.3638379754,-0.2726092129\O,0.969293333,-0.6578701936,0.7853391965\O, 1.1646520165,-1.4358685138,-0.3888280032\H,2.0497204282,-1.1718561267, -0.6645449555\O,1.56663723,1.3404531514,-0.238017978\H,2.2817970889,1. 5110760822,0.3772884352\\Version=EM64L-G09RevD.01\State=2-A\HF=-418.09 62878\S2=0.753444\S2-1=0.\S2A=0.750007\RMSD=4.073e-09\RMSF=2.111e-07\D ipole=1.2928955,0.9917817,0.0192639\Quadrupole=-0.033953,-0.3879066,0. 4218596,-1.1123353,0.6159351,2.5600488\PG=C01 [X(C3H5O4)]\\@ BLACK HOLES SUCK. Job cpu time: 0 days 18 hours 23 minutes 48.8 seconds. File lengths (MBytes): RWF= 204 Int= 0 D2E= 0 Chk= 17 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 13 22:53:44 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UwB97XD/Aug-CC-pVTZ Fr eq ---------------------------------------------------------------------- 1/7=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=16,6=1,7=10,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-58,75=-5,116=2,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/2496690/Gau-36243.chk" ------------------ Titlecard required ------------------ Charge = 0 Multiplicity = 2 Redundant internal coordinates found in file. C,0,0.5567862195,0.6411504356,0.4269204496 H,0,0.3345197262,1.0748399015,1.4065493827 C,0,-0.6722679967,0.6608281732,-0.4590434746 H,0,-0.4864552338,0.139578085,-1.3977582087 H,0,-0.9283751301,1.6981698439,-0.6823631836 C,0,-1.8835043459,0.0672931365,0.2267075524 O,0,-2.8541093357,-0.3638379754,-0.2726092129 O,0,0.969293333,-0.6578701936,0.7853391965 O,0,1.1646520165,-1.4358685138,-0.3888280032 H,0,2.0497204282,-1.1718561267,-0.6645449555 O,0,1.56663723,1.3404531514,-0.238017978 H,0,2.2817970889,1.5110760822,0.3772884352 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0941 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5152 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.4093 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.3968 calculate D2E/DX2 analytically ! ! R5 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,5) 1.0916 calculate D2E/DX2 analytically ! ! R7 R(3,6) 1.5132 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.1736 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.422 calculate D2E/DX2 analytically ! ! R10 R(9,10) 0.9639 calculate D2E/DX2 analytically ! ! R11 R(11,12) 0.9587 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.7069 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 101.3682 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 112.0027 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 113.4597 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 107.5531 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 111.7733 calculate D2E/DX2 analytically ! ! A7 A(1,3,4) 111.0495 calculate D2E/DX2 analytically ! ! A8 A(1,3,5) 108.8005 calculate D2E/DX2 analytically ! ! A9 A(1,3,6) 112.285 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 108.5631 calculate D2E/DX2 analytically ! ! A11 A(4,3,6) 109.8324 calculate D2E/DX2 analytically ! ! A12 A(5,3,6) 106.1212 calculate D2E/DX2 analytically ! ! A13 A(3,6,7) 127.8295 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 109.5432 calculate D2E/DX2 analytically ! ! A15 A(8,9,10) 102.268 calculate D2E/DX2 analytically ! ! A16 A(1,11,12) 108.8373 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -174.2135 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) 66.3567 calculate D2E/DX2 analytically ! ! D3 D(2,1,3,6) -50.8058 calculate D2E/DX2 analytically ! ! D4 D(8,1,3,4) -61.0249 calculate D2E/DX2 analytically ! ! D5 D(8,1,3,5) 179.5453 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,6) 62.3828 calculate D2E/DX2 analytically ! ! D7 D(11,1,3,4) 63.1264 calculate D2E/DX2 analytically ! ! D8 D(11,1,3,5) -56.3034 calculate D2E/DX2 analytically ! ! D9 D(11,1,3,6) -173.4659 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,9) 173.5847 calculate D2E/DX2 analytically ! ! D11 D(3,1,8,9) 54.8721 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,9) -66.9555 calculate D2E/DX2 analytically ! ! D13 D(2,1,11,12) 45.5418 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,12) 167.3991 calculate D2E/DX2 analytically ! ! D15 D(8,1,11,12) -67.4333 calculate D2E/DX2 analytically ! ! D16 D(1,3,6,7) -158.9956 calculate D2E/DX2 analytically ! ! D17 D(4,3,6,7) -34.9089 calculate D2E/DX2 analytically ! ! D18 D(5,3,6,7) 82.2538 calculate D2E/DX2 analytically ! ! D19 D(1,8,9,10) 82.0395 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.556786 0.641150 0.426920 2 1 0 0.334520 1.074840 1.406549 3 6 0 -0.672268 0.660828 -0.459043 4 1 0 -0.486455 0.139578 -1.397758 5 1 0 -0.928375 1.698170 -0.682363 6 6 0 -1.883504 0.067293 0.226708 7 8 0 -2.854109 -0.363838 -0.272609 8 8 0 0.969293 -0.657870 0.785339 9 8 0 1.164652 -1.435869 -0.388828 10 1 0 2.049720 -1.171856 -0.664545 11 8 0 1.566637 1.340453 -0.238018 12 1 0 2.281797 1.511076 0.377288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.094149 0.000000 3 C 1.515221 2.159969 0.000000 4 H 2.160875 3.068038 1.089685 0.000000 5 H 2.133894 2.519325 1.091577 1.770958 0.000000 6 C 2.514839 2.706808 1.513153 2.143796 2.097246 7 O 3.624024 3.880299 2.417670 2.669302 2.851005 8 O 1.409284 1.947081 2.445849 2.742452 3.362472 9 O 2.312781 3.196272 2.788430 2.495221 3.780095 10 H 2.589815 3.504139 3.287884 2.947821 4.135991 11 O 1.396770 2.072020 2.350200 2.646183 2.559393 12 H 1.932588 2.245344 3.185730 3.563007 3.385716 6 7 8 9 10 6 C 0.000000 7 O 1.173569 0.000000 8 O 2.996062 3.977954 0.000000 9 O 3.453931 4.160913 1.422011 0.000000 10 H 4.219014 4.985384 1.879805 0.963882 0.000000 11 O 3.706802 4.738017 2.323225 2.809323 2.593645 12 H 4.411000 5.505924 2.567781 3.243367 2.887456 11 12 11 O 0.000000 12 H 0.958732 0.000000 Stoichiometry C3H5O4(2) Framework group C1[X(C3H5O4)] Deg. of freedom 30 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.650827 -0.555960 0.407574 2 1 0 -0.513442 -0.989434 1.402756 3 6 0 0.626938 -0.654558 -0.400811 4 1 0 0.528302 -0.135193 -1.353673 5 1 0 0.837537 -1.707144 -0.598930 6 6 0 1.825498 -0.120926 0.353060 7 8 0 2.847431 0.249584 -0.089253 8 8 0 -1.010836 0.768200 0.728629 9 8 0 -1.090204 1.541578 -0.462044 10 1 0 -1.970230 1.323791 -0.789446 11 8 0 -1.655904 -1.206117 -0.312206 12 1 0 -2.415720 -1.329316 0.259345 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5108266 1.7221016 1.4124181 Standard basis: Aug-CC-pVTZ (5D, 7F) There are 510 symmetry adapted cartesian basis functions of A symmetry. There are 437 symmetry adapted basis functions of A symmetry. 437 basis functions, 639 primitive gaussians, 510 cartesian basis functions 28 alpha electrons 27 beta electrons nuclear repulsion energy 307.6529768972 Hartrees. NAtoms= 12 NActive= 12 NUniq= 12 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 307.6483129877 Hartrees. One-electron integrals computed using PRISM. NBasis= 437 RedAO= T EigKep= 9.69D-06 NBF= 437 NBsUse= 437 1.00D-06 EigRej= -1.00D+00 NBFU= 437 Initial guess from the checkpoint file: "/scratch/2496690/Gau-36243.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(UwB97XD) = -418.096287813 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0055 = 0.0000 = 0.0000 = 0.5000 = 0.7534 S= 0.5017 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7534, after 0.7500 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 437 NBasis= 437 NAE= 28 NBE= 27 NFC= 0 NFV= 0 NROrb= 437 NOA= 28 NOB= 27 NVA= 409 NVB= 410 **** Warning!!: The largest alpha MO coefficient is 0.47337763D+02 **** Warning!!: The largest beta MO coefficient is 0.47478066D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 39 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 36 vectors produced by pass 0 Test12= 5.77D-14 2.56D-09 XBig12= 4.34D+01 1.37D+00. AX will form 36 AO Fock derivatives at one time. 36 vectors produced by pass 1 Test12= 5.77D-14 2.56D-09 XBig12= 7.96D+00 4.31D-01. 36 vectors produced by pass 2 Test12= 5.77D-14 2.56D-09 XBig12= 4.76D-01 1.25D-01. 36 vectors produced by pass 3 Test12= 5.77D-14 2.56D-09 XBig12= 1.33D-02 2.61D-02. 36 vectors produced by pass 4 Test12= 5.77D-14 2.56D-09 XBig12= 2.22D-04 2.00D-03. 36 vectors produced by pass 5 Test12= 5.77D-14 2.56D-09 XBig12= 2.92D-06 1.96D-04. 36 vectors produced by pass 6 Test12= 5.77D-14 2.56D-09 XBig12= 3.38D-08 1.78D-05. 32 vectors produced by pass 7 Test12= 5.77D-14 2.56D-09 XBig12= 4.45D-10 2.01D-06. 8 vectors produced by pass 8 Test12= 5.77D-14 2.56D-09 XBig12= 5.20D-12 1.90D-07. 3 vectors produced by pass 9 Test12= 5.77D-14 2.56D-09 XBig12= 6.87D-14 2.14D-08. 1 vectors produced by pass 10 Test12= 5.77D-14 2.56D-09 XBig12= 6.49D-16 3.00D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 296 with 39 vectors. Isotropic polarizability for W= 0.000000 55.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Beta Orbitals: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 2-A. Alpha occ. eigenvalues -- -19.33461 -19.32497 -19.30045 -19.29302 -10.41649 Alpha occ. eigenvalues -- -10.38643 -10.32722 -1.26458 -1.20429 -1.17102 Alpha occ. eigenvalues -- -1.03120 -0.90059 -0.76109 -0.69194 -0.63616 Alpha occ. eigenvalues -- -0.63079 -0.61358 -0.56466 -0.55563 -0.54563 Alpha occ. eigenvalues -- -0.53547 -0.50840 -0.47999 -0.45598 -0.43380 Alpha occ. eigenvalues -- -0.40001 -0.39145 -0.28326 Alpha virt. eigenvalues -- 0.02051 0.03567 0.03923 0.03994 0.05006 Alpha virt. eigenvalues -- 0.06139 0.07446 0.08320 0.09211 0.10119 Alpha virt. eigenvalues -- 0.10596 0.10909 0.12265 0.12565 0.12866 Alpha virt. eigenvalues -- 0.13532 0.15041 0.15368 0.15765 0.17735 Alpha virt. eigenvalues -- 0.18406 0.19002 0.19615 0.20124 0.20321 Alpha virt. eigenvalues -- 0.22146 0.22666 0.22951 0.23911 0.25240 Alpha virt. eigenvalues -- 0.25509 0.26169 0.26324 0.27112 0.27976 Alpha virt. eigenvalues -- 0.28265 0.29137 0.30280 0.30922 0.31212 Alpha virt. eigenvalues -- 0.32474 0.33407 0.33630 0.34753 0.35344 Alpha virt. eigenvalues -- 0.35810 0.36163 0.36775 0.38366 0.39578 Alpha virt. eigenvalues -- 0.40524 0.40631 0.41447 0.42256 0.42760 Alpha virt. eigenvalues -- 0.43542 0.44270 0.44919 0.45539 0.46318 Alpha virt. eigenvalues -- 0.46596 0.47139 0.48232 0.49776 0.50400 Alpha virt. eigenvalues -- 0.51569 0.52083 0.52712 0.53499 0.54766 Alpha virt. eigenvalues -- 0.55240 0.56915 0.58206 0.60325 0.61487 Alpha virt. eigenvalues -- 0.62383 0.63164 0.64863 0.66576 0.67615 Alpha virt. eigenvalues -- 0.68230 0.68888 0.70210 0.72044 0.73062 Alpha virt. eigenvalues -- 0.73375 0.75189 0.75490 0.76476 0.77006 Alpha virt. eigenvalues -- 0.79079 0.79527 0.80336 0.81003 0.81784 Alpha virt. eigenvalues -- 0.83602 0.83665 0.84186 0.86900 0.87936 Alpha virt. eigenvalues -- 0.88474 0.89022 0.91203 0.91757 0.91960 Alpha virt. eigenvalues -- 0.93307 0.93610 0.93861 0.95161 0.95908 Alpha virt. eigenvalues -- 0.96250 0.97218 0.99055 0.99481 1.00607 Alpha virt. eigenvalues -- 1.01884 1.02813 1.03456 1.04648 1.05444 Alpha virt. eigenvalues -- 1.06780 1.07286 1.08907 1.10234 1.10370 Alpha virt. eigenvalues -- 1.12053 1.13377 1.14896 1.15008 1.15692 Alpha virt. eigenvalues -- 1.17465 1.18427 1.19173 1.20575 1.21478 Alpha virt. eigenvalues -- 1.23164 1.24672 1.26382 1.27785 1.28891 Alpha virt. eigenvalues -- 1.29583 1.31340 1.33284 1.34602 1.34648 Alpha virt. eigenvalues -- 1.35808 1.36330 1.38491 1.39329 1.40217 Alpha virt. eigenvalues -- 1.41632 1.42479 1.42897 1.44101 1.46066 Alpha virt. eigenvalues -- 1.47027 1.47809 1.49043 1.50784 1.52268 Alpha virt. eigenvalues -- 1.52707 1.54557 1.55509 1.56268 1.59024 Alpha virt. eigenvalues -- 1.60551 1.61391 1.62244 1.63763 1.66046 Alpha virt. eigenvalues -- 1.66167 1.67337 1.69011 1.71849 1.73081 Alpha virt. eigenvalues -- 1.74571 1.75222 1.76306 1.78320 1.80530 Alpha virt. eigenvalues -- 1.81443 1.83473 1.85182 1.85228 1.87385 Alpha virt. eigenvalues -- 1.88309 1.91291 1.92569 1.93923 1.96417 Alpha virt. eigenvalues -- 1.98110 2.03902 2.04926 2.06050 2.07080 Alpha virt. eigenvalues -- 2.09573 2.10453 2.12246 2.15035 2.15495 Alpha virt. eigenvalues -- 2.17161 2.18415 2.20107 2.23531 2.24679 Alpha virt. eigenvalues -- 2.27318 2.28203 2.30194 2.30968 2.33200 Alpha virt. eigenvalues -- 2.35317 2.37177 2.37437 2.38595 2.40386 Alpha virt. eigenvalues -- 2.41190 2.43305 2.45154 2.47223 2.48714 Alpha virt. eigenvalues -- 2.51901 2.54665 2.56984 2.60473 2.62028 Alpha virt. eigenvalues -- 2.62433 2.63297 2.65845 2.66286 2.67607 Alpha virt. eigenvalues -- 2.70581 2.71520 2.72817 2.73739 2.78352 Alpha virt. eigenvalues -- 2.79861 2.82012 2.83062 2.85994 2.86228 Alpha virt. eigenvalues -- 2.87802 2.90454 2.93825 2.95713 2.97810 Alpha virt. eigenvalues -- 2.99102 3.01314 3.03433 3.05845 3.08722 Alpha virt. eigenvalues -- 3.12690 3.14680 3.14914 3.19244 3.23304 Alpha virt. eigenvalues -- 3.25376 3.30769 3.31753 3.34892 3.35856 Alpha virt. eigenvalues -- 3.37739 3.42164 3.43406 3.44517 3.48529 Alpha virt. eigenvalues -- 3.50111 3.50906 3.52402 3.56100 3.57728 Alpha virt. eigenvalues -- 3.61019 3.61964 3.62695 3.65070 3.66936 Alpha virt. eigenvalues -- 3.69450 3.73754 3.75833 3.77081 3.81031 Alpha virt. eigenvalues -- 3.84082 3.85103 3.88182 3.89632 3.90518 Alpha virt. eigenvalues -- 3.93348 3.96764 3.98503 4.01286 4.05486 Alpha virt. eigenvalues -- 4.07203 4.09476 4.11716 4.13356 4.15697 Alpha virt. eigenvalues -- 4.18495 4.19157 4.23332 4.26365 4.27298 Alpha virt. eigenvalues -- 4.29327 4.30248 4.31266 4.34839 4.38649 Alpha virt. eigenvalues -- 4.39033 4.41146 4.45800 4.47638 4.49071 Alpha virt. eigenvalues -- 4.53688 4.56862 4.57868 4.63161 4.63863 Alpha virt. eigenvalues -- 4.66643 4.71043 4.72608 4.79128 4.83443 Alpha virt. eigenvalues -- 4.85682 4.87185 4.88341 4.93431 4.94252 Alpha virt. eigenvalues -- 4.95964 4.99415 5.03921 5.07598 5.11013 Alpha virt. eigenvalues -- 5.12765 5.14427 5.16909 5.20892 5.24881 Alpha virt. eigenvalues -- 5.26783 5.27703 5.33719 5.36315 5.37483 Alpha virt. eigenvalues -- 5.39635 5.53225 5.59070 5.64698 5.73572 Alpha virt. eigenvalues -- 5.78971 5.80914 5.84954 5.93977 6.07299 Alpha virt. eigenvalues -- 6.09098 6.20497 6.21054 6.23285 6.25748 Alpha virt. eigenvalues -- 6.29464 6.34915 6.39426 6.45335 6.50371 Alpha virt. eigenvalues -- 6.51629 6.53523 6.54493 6.56491 6.57566 Alpha virt. eigenvalues -- 6.60658 6.64847 6.71299 6.76675 6.80455 Alpha virt. eigenvalues -- 6.81851 6.84433 6.86837 6.87768 6.89667 Alpha virt. eigenvalues -- 6.92565 6.95615 6.96940 6.97521 6.98543 Alpha virt. eigenvalues -- 7.01684 7.04381 7.05873 7.10033 7.11100 Alpha virt. eigenvalues -- 7.16841 7.19294 7.20867 7.24197 7.29780 Alpha virt. eigenvalues -- 7.30980 7.31821 7.35754 7.47630 7.49282 Alpha virt. eigenvalues -- 7.63142 7.69124 7.74556 7.83982 8.12820 Alpha virt. eigenvalues -- 8.18545 8.36376 14.54726 14.88262 15.15632 Alpha virt. eigenvalues -- 15.27607 15.95141 17.30450 18.23416 Beta occ. eigenvalues -- -19.33457 -19.32495 -19.29323 -19.29299 -10.41653 Beta occ. eigenvalues -- -10.37818 -10.32420 -1.26451 -1.18741 -1.17096 Beta occ. eigenvalues -- -1.03101 -0.89162 -0.75563 -0.68678 -0.63438 Beta occ. eigenvalues -- -0.61527 -0.60991 -0.55133 -0.54510 -0.53704 Beta occ. eigenvalues -- -0.52987 -0.47869 -0.47240 -0.44390 -0.43357 Beta occ. eigenvalues -- -0.39962 -0.39068 Beta virt. eigenvalues -- -0.00188 0.02301 0.03906 0.04696 0.05374 Beta virt. eigenvalues -- 0.05695 0.06775 0.07876 0.08638 0.09462 Beta virt. eigenvalues -- 0.10761 0.11109 0.11606 0.12637 0.13110 Beta virt. eigenvalues -- 0.13477 0.14212 0.15446 0.15551 0.16152 Beta virt. eigenvalues -- 0.17994 0.18685 0.19446 0.19998 0.20335 Beta virt. eigenvalues -- 0.20621 0.22390 0.22869 0.23636 0.24222 Beta virt. eigenvalues -- 0.25584 0.25889 0.26436 0.26625 0.27454 Beta virt. eigenvalues -- 0.28347 0.28558 0.29466 0.30493 0.30976 Beta virt. eigenvalues -- 0.31434 0.32827 0.33522 0.33891 0.34842 Beta virt. eigenvalues -- 0.35499 0.35973 0.36439 0.36908 0.38609 Beta virt. eigenvalues -- 0.39935 0.40688 0.40982 0.41739 0.42660 Beta virt. eigenvalues -- 0.42925 0.43617 0.44398 0.45112 0.45673 Beta virt. eigenvalues -- 0.46471 0.46709 0.47501 0.48574 0.50006 Beta virt. eigenvalues -- 0.50551 0.51667 0.52267 0.52793 0.53854 Beta virt. eigenvalues -- 0.55141 0.55415 0.57061 0.58336 0.60452 Beta virt. eigenvalues -- 0.61648 0.62490 0.63296 0.65203 0.66835 Beta virt. eigenvalues -- 0.67788 0.68514 0.69151 0.70352 0.72183 Beta virt. eigenvalues -- 0.73175 0.73512 0.75292 0.75669 0.76552 Beta virt. eigenvalues -- 0.77129 0.79146 0.79924 0.80583 0.81173 Beta virt. eigenvalues -- 0.81908 0.83726 0.83855 0.84326 0.87010 Beta virt. eigenvalues -- 0.88064 0.88556 0.89081 0.91185 0.91843 Beta virt. eigenvalues -- 0.92138 0.93564 0.93761 0.93940 0.95287 Beta virt. eigenvalues -- 0.96083 0.96498 0.97448 0.99395 0.99572 Beta virt. eigenvalues -- 1.00796 1.02171 1.02914 1.03629 1.04834 Beta virt. eigenvalues -- 1.05487 1.06909 1.07588 1.09128 1.10329 Beta virt. eigenvalues -- 1.10592 1.12117 1.13715 1.15033 1.15121 Beta virt. eigenvalues -- 1.15816 1.17523 1.18625 1.19205 1.20709 Beta virt. eigenvalues -- 1.21520 1.23240 1.24742 1.26415 1.27930 Beta virt. eigenvalues -- 1.29011 1.29684 1.31448 1.33320 1.34724 Beta virt. eigenvalues -- 1.34931 1.35977 1.36680 1.38566 1.39418 Beta virt. eigenvalues -- 1.40307 1.41827 1.42614 1.43233 1.44243 Beta virt. eigenvalues -- 1.46236 1.47217 1.47943 1.49035 1.50976 Beta virt. eigenvalues -- 1.52359 1.52856 1.54672 1.55606 1.56641 Beta virt. eigenvalues -- 1.59185 1.60738 1.61730 1.62592 1.63964 Beta virt. eigenvalues -- 1.66272 1.66402 1.67449 1.69124 1.71929 Beta virt. eigenvalues -- 1.73286 1.74667 1.75581 1.76498 1.78499 Beta virt. eigenvalues -- 1.80803 1.81571 1.83642 1.85367 1.85560 Beta virt. eigenvalues -- 1.87578 1.88441 1.91396 1.92902 1.94087 Beta virt. eigenvalues -- 1.96611 1.98359 2.04069 2.05131 2.06235 Beta virt. eigenvalues -- 2.07204 2.09686 2.10782 2.12515 2.15215 Beta virt. eigenvalues -- 2.15682 2.17290 2.18687 2.20181 2.23655 Beta virt. eigenvalues -- 2.24981 2.27412 2.28577 2.30515 2.31287 Beta virt. eigenvalues -- 2.33321 2.35525 2.37459 2.37863 2.39032 Beta virt. eigenvalues -- 2.40531 2.41495 2.43482 2.45501 2.47284 Beta virt. eigenvalues -- 2.48902 2.52118 2.55015 2.57075 2.60716 Beta virt. eigenvalues -- 2.62132 2.63003 2.63739 2.66164 2.66776 Beta virt. eigenvalues -- 2.67859 2.70862 2.71891 2.73328 2.73934 Beta virt. eigenvalues -- 2.78557 2.80100 2.82386 2.83397 2.86342 Beta virt. eigenvalues -- 2.86677 2.88048 2.90625 2.93951 2.96115 Beta virt. eigenvalues -- 2.98125 2.99280 3.01501 3.03595 3.06307 Beta virt. eigenvalues -- 3.08828 3.12813 3.14955 3.15576 3.20178 Beta virt. eigenvalues -- 3.23980 3.25610 3.31703 3.32676 3.35399 Beta virt. eigenvalues -- 3.36409 3.38423 3.42701 3.45372 3.45693 Beta virt. eigenvalues -- 3.49470 3.51750 3.52990 3.54164 3.57330 Beta virt. eigenvalues -- 3.59200 3.61703 3.62858 3.63389 3.65490 Beta virt. eigenvalues -- 3.68103 3.70247 3.74266 3.76161 3.77633 Beta virt. eigenvalues -- 3.81480 3.84407 3.85589 3.88334 3.89890 Beta virt. eigenvalues -- 3.90908 3.93684 3.97095 3.98752 4.01758 Beta virt. eigenvalues -- 4.05679 4.07565 4.09787 4.12209 4.13852 Beta virt. eigenvalues -- 4.16055 4.18759 4.19512 4.23587 4.26900 Beta virt. eigenvalues -- 4.27608 4.29753 4.30694 4.31525 4.35481 Beta virt. eigenvalues -- 4.38949 4.39170 4.41551 4.45932 4.48089 Beta virt. eigenvalues -- 4.49241 4.54019 4.57111 4.58097 4.63419 Beta virt. eigenvalues -- 4.64053 4.66892 4.71715 4.72974 4.79283 Beta virt. eigenvalues -- 4.83935 4.85891 4.87501 4.88708 4.93559 Beta virt. eigenvalues -- 4.94455 4.96185 4.99583 5.04036 5.08097 Beta virt. eigenvalues -- 5.11092 5.13326 5.14731 5.17206 5.21039 Beta virt. eigenvalues -- 5.25154 5.27134 5.28010 5.34037 5.36804 Beta virt. eigenvalues -- 5.38106 5.40017 5.53530 5.59300 5.64785 Beta virt. eigenvalues -- 5.73779 5.79563 5.81034 5.85066 5.94295 Beta virt. eigenvalues -- 6.07722 6.09189 6.20950 6.22269 6.24177 Beta virt. eigenvalues -- 6.26373 6.29493 6.35019 6.39471 6.45418 Beta virt. eigenvalues -- 6.50404 6.51946 6.54470 6.54682 6.56851 Beta virt. eigenvalues -- 6.58283 6.60856 6.64900 6.71340 6.76738 Beta virt. eigenvalues -- 6.82018 6.82975 6.86072 6.87141 6.88010 Beta virt. eigenvalues -- 6.89794 6.92590 6.95636 6.97016 6.97674 Beta virt. eigenvalues -- 7.00105 7.01754 7.04545 7.05920 7.10063 Beta virt. eigenvalues -- 7.11975 7.17103 7.19591 7.21258 7.24327 Beta virt. eigenvalues -- 7.30054 7.32197 7.33513 7.35918 7.47673 Beta virt. eigenvalues -- 7.49395 7.63154 7.69131 7.74577 7.83997 Beta virt. eigenvalues -- 8.12826 8.18549 8.36382 14.54763 14.88720 Beta virt. eigenvalues -- 15.16792 15.28225 15.95206 17.30738 18.23597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.217826 0.342153 -0.107500 -0.108265 0.021345 -0.015940 2 H 0.342153 0.379284 -0.053071 0.005643 -0.001666 -0.027482 3 C -0.107500 -0.053071 5.689007 0.364623 0.403413 -0.122217 4 H -0.108265 0.005643 0.364623 0.503651 -0.038667 0.038136 5 H 0.021345 -0.001666 0.403413 -0.038667 0.378730 -0.033311 6 C -0.015940 -0.027482 -0.122217 0.038136 -0.033311 5.967689 7 O 0.028356 0.002989 -0.022173 0.018021 -0.009474 0.090858 8 O -0.030576 0.018801 0.029831 -0.000266 -0.005405 -0.010624 9 O 0.015777 -0.009627 -0.022967 -0.026376 0.007245 0.005617 10 H -0.007388 -0.001461 0.006740 -0.005615 -0.000005 -0.001176 11 O 0.000235 -0.042154 0.023560 0.005638 -0.005075 0.019404 12 H 0.039937 -0.001483 -0.003668 -0.002253 -0.001199 -0.000570 7 8 9 10 11 12 1 C 0.028356 -0.030576 0.015777 -0.007388 0.000235 0.039937 2 H 0.002989 0.018801 -0.009627 -0.001461 -0.042154 -0.001483 3 C -0.022173 0.029831 -0.022967 0.006740 0.023560 -0.003668 4 H 0.018021 -0.000266 -0.026376 -0.005615 0.005638 -0.002253 5 H -0.009474 -0.005405 0.007245 -0.000005 -0.005075 -0.001199 6 C 0.090858 -0.010624 0.005617 -0.001176 0.019404 -0.000570 7 O 8.397652 0.000672 -0.002365 -0.000056 -0.001379 0.000228 8 O 0.000672 8.627370 -0.243338 0.043307 -0.041118 -0.007280 9 O -0.002365 -0.243338 8.344288 0.206199 -0.000969 0.002852 10 H -0.000056 0.043307 0.206199 0.565631 0.025940 -0.000077 11 O -0.001379 -0.041118 -0.000969 0.025940 8.370524 0.189360 12 H 0.000228 -0.007280 0.002852 -0.000077 0.189360 0.673055 Atomic-Atomic Spin Densities. 1 2 3 4 5 6 1 C 0.051489 0.002245 0.028103 -0.012345 0.009396 -0.088733 2 H 0.002245 -0.018840 -0.002971 -0.004238 -0.000685 0.002777 3 C 0.028103 -0.002971 0.255148 -0.046397 0.007322 -0.124127 4 H -0.012345 -0.004238 -0.046397 0.023017 -0.005543 0.073535 5 H 0.009396 -0.000685 0.007322 -0.005543 -0.008463 -0.016470 6 C -0.088733 0.002777 -0.124127 0.073535 -0.016470 1.005347 7 O 0.006880 0.000559 0.010197 -0.004880 0.002056 -0.199499 8 O -0.000135 -0.000246 -0.001465 -0.000202 -0.000528 0.003842 9 O -0.000600 -0.000719 0.002000 -0.001472 0.000189 -0.001268 10 H 0.001894 -0.000002 -0.000113 -0.000698 0.000017 -0.001483 11 O -0.006721 0.002008 -0.000020 0.003204 -0.001503 0.003085 12 H -0.004342 0.002530 0.001725 0.000979 0.000167 0.000451 7 8 9 10 11 12 1 C 0.006880 -0.000135 -0.000600 0.001894 -0.006721 -0.004342 2 H 0.000559 -0.000246 -0.000719 -0.000002 0.002008 0.002530 3 C 0.010197 -0.001465 0.002000 -0.000113 -0.000020 0.001725 4 H -0.004880 -0.000202 -0.001472 -0.000698 0.003204 0.000979 5 H 0.002056 -0.000528 0.000189 0.000017 -0.001503 0.000167 6 C -0.199499 0.003842 -0.001268 -0.001483 0.003085 0.000451 7 O 0.412503 -0.000433 0.000154 0.000030 -0.000114 0.000037 8 O -0.000433 0.002332 0.000793 -0.000189 -0.000524 -0.000833 9 O 0.000154 0.000793 0.000331 0.000529 0.000203 0.000295 10 H 0.000030 -0.000189 0.000529 -0.000546 -0.000240 -0.000015 11 O -0.000114 -0.000524 0.000203 -0.000240 0.000360 0.002156 12 H 0.000037 -0.000833 0.000295 -0.000015 0.002156 -0.001889 Mulliken charges and spin densities: 1 2 1 C 0.604038 -0.012867 2 H 0.388074 -0.017583 3 C -0.185579 0.129402 4 H 0.245731 0.024959 5 H 0.284067 -0.014045 6 C 0.089616 0.657456 7 O -0.503329 0.227490 8 O -0.381374 0.002414 9 O -0.276336 0.000436 10 H 0.167962 -0.000816 11 O -0.543967 0.001894 12 H 0.111096 0.001262 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 C 0.992112 -0.030451 3 C 0.344219 0.140315 6 C 0.089616 0.657456 7 O -0.503329 0.227490 8 O -0.381374 0.002414 9 O -0.108374 -0.000381 11 O -0.432871 0.003156 APT charges: 1 1 C 0.856531 2 H -0.036618 3 C -0.009647 4 H 0.027729 5 H 0.036976 6 C 0.416200 7 O -0.506182 8 O -0.378137 9 O -0.264374 10 H 0.249023 11 O -0.652139 12 H 0.260636 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.819913 3 C 0.055058 6 C 0.416200 7 O -0.506182 8 O -0.378137 9 O -0.015351 11 O -0.391503 Electronic spatial extent (au): = 814.2008 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.4194 Y= -2.3338 Z= -0.1316 Tot= 4.1420 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.9027 YY= -41.2511 ZZ= -40.2904 XY= -1.3165 XZ= -1.0450 YZ= -3.4667 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0880 YY= -0.4364 ZZ= 0.5244 XY= -1.3165 XZ= -1.0450 YZ= -3.4667 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -58.4843 YYY= -0.7424 ZZZ= -3.8781 XYY= -2.4845 XXY= -3.6086 XXZ= -0.4298 XZZ= -4.9448 YZZ= 1.1088 YYZ= 0.5137 XYZ= 8.1568 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -642.2087 YYYY= -242.7044 ZZZZ= -99.9886 XXXY= -1.4153 XXXZ= 0.4881 YYYX= 0.4614 YYYZ= -3.6067 ZZZX= -3.6657 ZZZY= -5.8183 XXYY= -127.9990 XXZZ= -122.4078 YYZZ= -54.6476 XXYZ= -14.7313 YYXZ= -2.6863 ZZXY= -1.1612 N-N= 3.076483129877D+02 E-N=-1.598021652186D+03 KE= 4.158111958193D+02 Exact polarizability: 63.323 2.240 52.747 0.234 -2.552 51.550 Approx polarizability: 62.036 3.648 56.066 -0.908 -3.785 57.969 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 C(13) -0.00107 -1.20317 -0.42932 -0.40133 2 H(1) -0.00002 -0.09731 -0.03472 -0.03246 3 C(13) 0.11753 132.13034 47.14739 44.07394 4 H(1) 0.00514 22.95320 8.19027 7.65636 5 H(1) -0.00177 -7.92658 -2.82840 -2.64402 6 C(13) 0.28799 323.75064 115.52227 107.99159 7 O(17) 0.05189 -31.45284 -11.22315 -10.49154 8 O(17) 0.00098 -0.59113 -0.21093 -0.19718 9 O(17) 0.00034 -0.20768 -0.07411 -0.06927 10 H(1) -0.00001 -0.02481 -0.00885 -0.00828 11 O(17) 0.00508 -3.07878 -1.09859 -1.02697 12 H(1) 0.00022 0.96691 0.34502 0.32253 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom 0.015450 -0.007477 -0.007973 2 Atom 0.008945 -0.005564 -0.003381 3 Atom 0.092473 -0.073628 -0.018845 4 Atom -0.003757 -0.008237 0.011994 5 Atom -0.008643 0.017067 -0.008424 6 Atom -0.339248 -0.323798 0.663046 7 Atom -0.622614 -0.724632 1.347246 8 Atom 0.004820 -0.001298 -0.003522 9 Atom 0.001673 -0.000394 -0.001279 10 Atom 0.002529 -0.001082 -0.001447 11 Atom 0.001923 -0.002059 0.000136 12 Atom 0.003030 -0.001404 -0.001626 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.002866 0.005983 -0.001138 2 Atom 0.006438 -0.005307 -0.002113 3 Atom 0.093085 0.135880 0.065853 4 Atom 0.004576 0.012858 -0.008616 5 Atom 0.007270 0.008772 0.012896 6 Atom -0.010711 -0.082446 0.012779 7 Atom 0.065646 0.273849 0.202946 8 Atom -0.001430 0.001085 0.004546 9 Atom -0.005246 0.000595 0.002442 10 Atom -0.001873 0.001248 -0.000432 11 Atom 0.002589 -0.001338 -0.001413 12 Atom 0.001308 -0.000059 0.000018 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -0.0105 -1.413 -0.504 -0.471 -0.2453 0.5321 0.8104 1 C(13) Bbb -0.0066 -0.888 -0.317 -0.296 0.0374 0.8405 -0.5405 Bcc 0.0171 2.301 0.821 0.768 0.9687 0.1023 0.2261 Baa -0.0080 -4.275 -1.525 -1.426 -0.3463 0.9376 0.0311 2 H(1) Bbb -0.0053 -2.843 -1.015 -0.948 0.3136 0.0845 0.9458 Bcc 0.0133 7.118 2.540 2.374 0.8842 0.3372 -0.3233 Baa -0.1178 -15.802 -5.639 -5.271 -0.0985 0.8855 -0.4541 3 C(13) Bbb -0.1091 -14.644 -5.225 -4.885 -0.6246 0.3003 0.7209 Bcc 0.2269 30.447 10.864 10.156 0.7747 0.3547 0.5234 Baa -0.0182 -9.728 -3.471 -3.245 -0.6044 0.6606 0.4454 4 H(1) Bbb -0.0020 -1.079 -0.385 -0.360 0.6684 0.7247 -0.1677 Bcc 0.0203 10.807 3.856 3.605 0.4335 -0.1963 0.8795 Baa -0.0179 -9.573 -3.416 -3.193 -0.6082 -0.1601 0.7775 5 H(1) Bbb -0.0076 -4.032 -1.439 -1.345 0.7394 -0.4705 0.4816 Bcc 0.0255 13.605 4.855 4.538 0.2887 0.8677 0.4045 Baa -0.3496 -46.914 -16.740 -15.649 0.9333 0.3519 0.0715 6 C(13) Bbb -0.3204 -42.990 -15.340 -14.340 -0.3497 0.9359 -0.0415 Bcc 0.6700 89.903 32.080 29.989 -0.0816 0.0137 0.9966 Baa -0.7594 54.951 19.608 18.330 -0.3614 0.9314 -0.0428 7 O(17) Bbb -0.6459 46.736 16.677 15.590 0.9224 0.3504 -0.1624 Bcc 1.4053 -101.687 -36.285 -33.919 0.1363 0.0981 0.9858 Baa -0.0073 0.531 0.189 0.177 -0.1416 -0.6165 0.7745 8 O(17) Bbb 0.0022 -0.159 -0.057 -0.053 0.1526 0.7595 0.6324 Bcc 0.0051 -0.372 -0.133 -0.124 0.9781 -0.2078 0.0134 Baa -0.0059 0.423 0.151 0.141 0.5341 0.7150 -0.4511 9 O(17) Bbb -0.0003 0.022 0.008 0.007 0.4048 0.2522 0.8789 Bcc 0.0062 -0.445 -0.159 -0.149 0.7422 -0.6520 -0.1547 Baa -0.0019 -1.030 -0.368 -0.344 0.4505 0.7381 -0.5023 10 H(1) Bbb -0.0017 -0.925 -0.330 -0.308 0.0042 0.5609 0.8279 Bcc 0.0037 1.955 0.698 0.652 0.8928 -0.3750 0.2496 Baa -0.0035 0.252 0.090 0.084 -0.3792 0.9008 0.2116 11 O(17) Bbb -0.0006 0.042 0.015 0.014 0.4764 -0.0060 0.8792 Bcc 0.0041 -0.294 -0.105 -0.098 0.7932 0.4342 -0.4269 Baa -0.0018 -0.944 -0.337 -0.315 -0.2589 0.9394 -0.2246 12 H(1) Bbb -0.0016 -0.864 -0.308 -0.288 -0.0494 0.2193 0.9744 Bcc 0.0034 1.807 0.645 0.603 0.9646 0.2634 -0.0104 --------------------------------------------------------------------------------- Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 1 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -11.8408 -2.4662 -0.0010 -0.0009 -0.0006 6.7696 Low frequencies --- 49.8781 104.9571 172.9516 Diagonal vibrational polarizability: 23.1132524 72.1618339 13.5370800 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 49.7559 104.9479 172.9365 Red. masses -- 6.4779 6.5231 3.6486 Frc consts -- 0.0094 0.0423 0.0643 IR Inten -- 0.3378 0.7161 33.8781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.09 0.01 -0.08 -0.04 0.04 -0.01 0.00 -0.02 2 1 -0.14 -0.11 0.02 -0.20 -0.05 0.05 0.13 0.11 0.01 3 6 -0.03 -0.24 0.06 0.00 -0.01 0.17 -0.06 0.13 -0.11 4 1 -0.02 -0.46 -0.06 -0.06 -0.32 0.01 -0.09 0.34 0.01 5 1 0.00 -0.28 0.33 0.21 -0.02 0.46 -0.11 0.17 -0.33 6 6 -0.08 -0.04 0.00 -0.10 0.47 -0.02 -0.02 -0.08 -0.03 7 8 -0.24 0.33 -0.06 0.09 -0.21 -0.16 -0.02 0.01 0.05 8 8 0.10 -0.05 0.01 -0.17 -0.06 0.04 -0.13 -0.01 -0.06 9 8 0.34 -0.01 0.02 0.17 0.04 0.08 0.19 0.11 0.00 10 1 0.32 0.18 -0.04 0.19 0.22 -0.09 0.02 0.69 0.10 11 8 -0.09 0.03 -0.04 0.04 -0.07 -0.11 0.03 -0.23 0.14 12 1 -0.14 0.13 -0.08 -0.05 -0.07 -0.23 0.03 -0.10 0.16 4 5 6 A A A Frequencies -- 208.7995 255.8152 315.9268 Red. masses -- 6.8486 1.2979 2.9098 Frc consts -- 0.1759 0.0500 0.1711 IR Inten -- 0.4116 59.4398 40.2171 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.11 0.00 0.00 -0.02 0.04 0.02 -0.07 2 1 0.23 -0.11 -0.14 -0.04 0.05 0.00 0.10 0.11 -0.04 3 6 -0.03 0.00 -0.24 0.03 -0.08 0.04 0.04 -0.16 -0.06 4 1 -0.11 -0.01 -0.23 0.06 -0.21 -0.04 0.10 -0.43 -0.22 5 1 0.20 0.04 -0.22 0.03 -0.11 0.18 0.03 -0.22 0.27 6 6 -0.27 0.34 -0.08 0.01 -0.01 0.01 -0.04 0.00 -0.06 7 8 0.01 -0.07 0.23 0.00 0.00 -0.01 0.01 0.00 0.06 8 8 0.28 -0.04 -0.01 0.04 0.02 -0.02 -0.01 0.01 -0.06 9 8 0.03 -0.09 -0.03 -0.07 0.05 -0.01 -0.09 0.24 0.10 10 1 -0.17 0.14 0.35 -0.41 0.67 0.51 0.27 -0.44 -0.42 11 8 -0.16 0.02 0.12 0.03 -0.03 -0.03 0.02 -0.09 0.06 12 1 0.03 -0.07 0.35 0.02 -0.03 -0.05 -0.01 0.14 0.07 7 8 9 A A A Frequencies -- 380.0523 403.1242 454.4618 Red. masses -- 1.2414 3.7078 4.6704 Frc consts -- 0.1056 0.3550 0.5683 IR Inten -- 106.3421 17.8625 7.4963 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.07 0.00 -0.05 -0.05 -0.13 -0.11 2 1 -0.03 0.01 0.00 -0.04 -0.05 -0.08 -0.13 -0.08 -0.07 3 6 -0.02 0.01 0.02 0.05 -0.04 -0.02 0.10 0.06 0.12 4 1 0.00 0.02 0.03 0.10 -0.26 -0.15 0.26 0.47 0.33 5 1 -0.03 0.01 0.01 0.04 -0.09 0.21 0.28 0.18 -0.30 6 6 -0.04 -0.01 0.03 0.18 -0.01 -0.08 0.13 0.06 0.27 7 8 -0.06 -0.02 -0.02 0.21 0.09 0.05 -0.02 -0.01 -0.14 8 8 0.06 0.04 0.00 -0.15 -0.05 -0.01 0.14 -0.06 -0.12 9 8 0.00 0.04 0.00 0.03 -0.03 0.00 -0.05 0.14 0.01 10 1 0.05 -0.11 -0.04 -0.02 0.16 0.01 0.04 -0.08 -0.08 11 8 0.03 -0.01 -0.03 -0.23 0.08 0.04 -0.22 -0.10 0.03 12 1 0.34 -0.91 0.17 0.17 -0.65 0.41 -0.17 0.15 0.15 10 11 12 A A A Frequencies -- 554.5368 673.2233 815.0865 Red. masses -- 3.9017 2.9929 3.3274 Frc consts -- 0.7069 0.7992 1.3024 IR Inten -- 31.1071 13.2778 4.9074 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.07 0.13 -0.08 0.16 -0.13 0.02 -0.03 0.02 2 1 -0.39 -0.02 0.18 0.07 0.03 -0.21 0.05 -0.02 0.03 3 6 -0.16 -0.02 0.08 -0.01 0.15 -0.04 -0.10 0.26 0.13 4 1 -0.49 0.13 0.19 0.33 -0.37 -0.35 -0.29 -0.36 -0.18 5 1 -0.16 0.04 -0.19 -0.04 0.01 0.59 0.11 0.17 0.71 6 6 0.06 0.01 -0.17 0.04 -0.03 0.06 -0.02 -0.09 -0.08 7 8 0.16 0.07 0.07 -0.01 -0.01 -0.02 -0.01 0.00 0.02 8 8 0.16 0.10 0.02 0.07 0.10 0.11 0.08 -0.19 -0.15 9 8 -0.02 0.06 -0.02 0.03 -0.10 0.03 -0.02 0.04 0.01 10 1 0.03 -0.17 -0.01 0.03 -0.17 0.07 -0.01 0.03 -0.01 11 8 -0.03 -0.16 -0.09 -0.06 -0.17 -0.04 0.02 0.06 0.02 12 1 -0.26 -0.04 -0.37 -0.13 0.11 -0.06 0.05 0.05 0.07 13 14 15 A A A Frequencies -- 908.7394 943.0460 1017.0833 Red. masses -- 3.7693 4.4855 3.2439 Frc consts -- 1.8340 2.3503 1.9771 IR Inten -- 25.6295 10.4456 8.5966 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.22 -0.07 -0.02 0.15 -0.04 0.05 0.13 -0.10 2 1 -0.01 0.36 -0.01 -0.26 0.28 0.04 0.16 -0.13 -0.22 3 6 -0.19 -0.11 -0.01 0.25 0.01 0.22 -0.03 -0.03 0.16 4 1 -0.07 0.13 0.11 0.43 0.34 0.36 0.21 0.21 0.26 5 1 -0.74 -0.17 -0.19 0.20 0.09 -0.23 -0.67 -0.10 -0.08 6 6 0.07 0.08 0.12 -0.15 -0.06 -0.28 -0.04 0.02 -0.08 7 8 0.05 0.02 -0.02 -0.04 -0.01 0.04 0.01 0.01 0.01 8 8 0.05 -0.09 -0.18 0.00 0.04 -0.12 0.02 -0.17 0.18 9 8 0.01 -0.11 0.16 0.01 -0.11 0.15 0.00 0.10 -0.17 10 1 0.03 -0.01 0.04 0.03 -0.01 0.05 -0.05 -0.06 0.04 11 8 0.05 0.01 0.02 -0.06 -0.05 -0.02 -0.01 -0.03 -0.02 12 1 0.05 0.01 0.01 0.03 0.06 0.13 0.17 0.15 0.26 16 17 18 A A A Frequencies -- 1081.4113 1110.2623 1185.8699 Red. masses -- 2.5634 5.0563 1.2957 Frc consts -- 1.7662 3.6723 1.0736 IR Inten -- 25.7512 161.6116 43.2876 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 -0.18 0.37 0.11 0.26 0.01 -0.12 0.04 2 1 0.06 -0.25 -0.23 0.47 0.14 0.24 0.33 -0.23 -0.05 3 6 -0.10 0.00 0.12 0.05 0.01 -0.03 0.00 0.04 0.02 4 1 -0.41 -0.03 0.14 -0.50 -0.06 -0.01 0.60 0.05 -0.03 5 1 -0.12 0.01 0.05 -0.30 -0.07 0.07 -0.58 -0.09 0.10 6 6 0.01 0.00 -0.01 0.00 0.02 0.04 -0.02 0.02 -0.03 7 8 0.01 0.01 0.01 -0.03 -0.01 0.00 0.01 0.00 0.00 8 8 -0.04 0.16 -0.01 -0.03 0.02 -0.05 0.00 0.05 -0.05 9 8 0.00 -0.05 0.06 0.00 0.00 0.01 -0.01 0.00 0.02 10 1 0.03 0.02 -0.04 -0.04 0.04 0.09 0.01 0.05 -0.05 11 8 0.01 -0.01 -0.03 -0.23 -0.11 -0.19 -0.01 0.02 0.01 12 1 0.39 0.31 0.55 -0.07 -0.01 0.07 -0.16 -0.11 -0.22 19 20 21 A A A Frequencies -- 1263.5565 1315.2695 1387.6177 Red. masses -- 1.2764 1.4060 1.1935 Frc consts -- 1.2007 1.4330 1.3540 IR Inten -- 7.4819 44.8846 18.6205 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.05 0.01 0.01 0.10 -0.02 -0.10 -0.04 2 1 0.68 0.14 -0.09 -0.18 -0.02 0.12 0.12 0.87 0.39 3 6 -0.11 -0.05 0.06 -0.13 -0.02 -0.04 0.00 0.03 0.01 4 1 0.09 0.12 0.14 0.65 0.15 -0.02 0.08 -0.10 -0.07 5 1 0.53 0.09 -0.01 0.34 0.05 0.09 -0.15 0.01 -0.07 6 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 7 8 0.02 0.01 0.00 0.02 0.01 0.00 0.00 0.00 0.00 8 8 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.04 9 8 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 10 1 0.01 0.01 -0.02 -0.01 0.00 0.03 0.01 0.00 -0.03 11 8 -0.01 0.01 0.01 0.00 -0.02 -0.06 -0.01 0.01 -0.03 12 1 -0.21 -0.16 -0.29 0.32 0.24 0.43 0.07 0.05 0.09 22 23 24 A A A Frequencies -- 1418.1476 1423.0912 1454.3199 Red. masses -- 1.1300 1.1026 1.6289 Frc consts -- 1.3390 1.3156 2.0298 IR Inten -- 52.2317 5.0094 29.6858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.02 0.03 -0.02 -0.04 0.19 0.00 -0.07 2 1 0.08 -0.03 -0.01 -0.18 0.14 0.06 -0.70 0.07 0.07 3 6 0.02 0.00 -0.01 0.01 -0.02 -0.07 -0.09 0.02 0.04 4 1 -0.05 0.04 0.02 -0.09 0.59 0.29 0.26 -0.18 -0.11 5 1 0.00 -0.02 0.04 -0.02 -0.16 0.67 0.05 0.09 -0.18 6 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 8 0.05 -0.01 0.03 0.00 0.00 0.01 -0.01 0.00 0.03 9 8 -0.05 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 10 1 0.08 0.59 -0.78 0.00 -0.01 0.01 0.01 0.15 -0.18 11 8 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.05 12 1 0.06 0.03 0.08 -0.07 -0.06 -0.10 -0.27 -0.22 -0.35 25 26 27 A A A Frequencies -- 1970.9209 3060.8903 3074.1881 Red. masses -- 13.2072 1.0861 1.0586 Frc consts -- 30.2272 5.9954 5.8944 IR Inten -- 164.6117 16.4264 2.2387 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 -0.01 0.03 -0.08 0.00 0.00 0.00 2 1 0.01 0.00 -0.01 0.12 -0.41 0.90 0.00 -0.01 0.03 3 6 -0.03 -0.01 0.01 0.00 0.00 0.01 0.01 -0.04 -0.06 4 1 0.10 0.03 0.01 -0.01 0.04 -0.06 0.05 -0.31 0.53 5 1 0.00 0.02 -0.01 0.00 0.02 0.00 -0.15 0.76 0.14 6 6 0.71 0.26 -0.30 0.00 0.00 0.00 0.00 0.00 0.00 7 8 -0.50 -0.18 0.22 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 3135.6654 3811.3329 3886.3808 Red. masses -- 1.1032 1.0681 1.0662 Frc consts -- 6.3908 9.1413 9.4879 IR Inten -- 1.4769 35.6074 51.9700 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.07 -0.37 0.68 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.11 -0.59 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 8 0.00 0.00 0.00 0.06 0.01 0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.91 -0.23 -0.33 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.04 12 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.80 -0.14 0.59 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 8 and mass 15.99491 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 105.01878 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 400.091021047.987631277.76694 X 0.99999 -0.00173 -0.00389 Y 0.00164 0.99972 -0.02377 Z 0.00393 0.02376 0.99971 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21649 0.08265 0.06779 Rotational constants (GHZ): 4.51083 1.72210 1.41242 Zero-point vibrational energy 226312.3 (Joules/Mol) 54.08993 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 71.59 151.00 248.82 300.42 368.06 (Kelvin) 454.55 546.81 580.01 653.87 797.85 968.62 1172.73 1307.47 1356.83 1463.35 1555.91 1597.42 1706.20 1817.97 1892.38 1996.47 2040.40 2047.51 2092.44 2835.71 4403.93 4423.07 4511.52 5483.65 5591.63 Zero-point correction= 0.086198 (Hartree/Particle) Thermal correction to Energy= 0.094155 Thermal correction to Enthalpy= 0.095099 Thermal correction to Gibbs Free Energy= 0.052736 Sum of electronic and zero-point Energies= -418.010090 Sum of electronic and thermal Energies= -418.002133 Sum of electronic and thermal Enthalpies= -418.001189 Sum of electronic and thermal Free Energies= -418.043551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 59.083 26.738 89.159 Electronic 0.000 0.000 1.377 Translational 0.889 2.981 39.864 Rotational 0.889 2.981 27.774 Vibrational 57.305 20.776 20.144 Vibration 1 0.595 1.978 4.827 Vibration 2 0.605 1.945 3.360 Vibration 3 0.626 1.876 2.403 Vibration 4 0.642 1.827 2.054 Vibration 5 0.666 1.753 1.690 Vibration 6 0.703 1.643 1.331 Vibration 7 0.750 1.513 1.039 Vibration 8 0.769 1.463 0.951 Vibration 9 0.813 1.351 0.782 Vibration 10 0.910 1.130 0.535 Q Log10(Q) Ln(Q) Total Bot 0.553385D-24 -24.256972 -55.853743 Total V=0 0.246137D+16 15.391178 35.439497 Vib (Bot) 0.249639D-37 -37.602688 -86.583388 Vib (Bot) 1 0.415484D+01 0.618554 1.424274 Vib (Bot) 2 0.195360D+01 0.290837 0.669676 Vib (Bot) 3 0.116419D+01 0.066025 0.152028 Vib (Bot) 4 0.951686D+00 -0.021506 -0.049520 Vib (Bot) 5 0.760818D+00 -0.118719 -0.273361 Vib (Bot) 6 0.596461D+00 -0.224418 -0.516742 Vib (Bot) 7 0.475721D+00 -0.322647 -0.742923 Vib (Bot) 8 0.441124D+00 -0.355439 -0.818429 Vib (Bot) 9 0.375972D+00 -0.424845 -0.978241 Vib (Bot) 10 0.281764D+00 -0.550115 -1.266686 Vib (V=0) 0.111036D+03 2.045462 4.709851 Vib (V=0) 1 0.468482D+01 0.670693 1.544327 Vib (V=0) 2 0.251657D+01 0.400810 0.922898 Vib (V=0) 3 0.176702D+01 0.247242 0.569296 Vib (V=0) 4 0.157504D+01 0.197291 0.454279 Vib (V=0) 5 0.141041D+01 0.149345 0.343880 Vib (V=0) 6 0.127831D+01 0.106636 0.245538 Vib (V=0) 7 0.119015D+01 0.075603 0.174082 Vib (V=0) 8 0.116678D+01 0.066988 0.154245 Vib (V=0) 9 0.112558D+01 0.051378 0.118302 Vib (V=0) 10 0.107393D+01 0.030974 0.071321 Electronic 0.200000D+01 0.301030 0.693147 Translational 0.423015D+08 7.626356 17.560333 Rotational 0.262017D+06 5.418330 12.476165 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000183 0.000000010 -0.000000163 2 1 0.000000058 0.000000050 -0.000000051 3 6 -0.000000072 -0.000000162 0.000000163 4 1 -0.000000139 -0.000000168 -0.000000006 5 1 -0.000000330 -0.000000091 0.000000093 6 6 -0.000000058 -0.000000374 0.000000276 7 8 0.000000124 -0.000000437 0.000000440 8 8 0.000000204 0.000000110 0.000000071 9 8 0.000000155 0.000000314 -0.000000040 10 1 0.000000210 0.000000218 -0.000000317 11 8 -0.000000264 0.000000175 -0.000000139 12 1 -0.000000072 0.000000355 -0.000000326 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000440 RMS 0.000000214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000292 RMS 0.000000066 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00132 0.00239 0.00452 0.00690 0.02139 Eigenvalues --- 0.03572 0.04163 0.05419 0.07031 0.08732 Eigenvalues --- 0.09643 0.11574 0.15141 0.16274 0.17662 Eigenvalues --- 0.18886 0.19751 0.21753 0.26778 0.29604 Eigenvalues --- 0.31281 0.32745 0.33519 0.34312 0.34748 Eigenvalues --- 0.39936 0.45385 0.52104 0.54399 1.00889 Angle between quadratic step and forces= 79.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000322 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06764 0.00000 0.00000 0.00000 0.00000 2.06764 R2 2.86335 0.00000 0.00000 0.00000 0.00000 2.86335 R3 2.66316 0.00000 0.00000 0.00000 0.00000 2.66316 R4 2.63951 0.00000 0.00000 0.00000 0.00000 2.63951 R5 2.05921 0.00000 0.00000 0.00000 0.00000 2.05921 R6 2.06278 0.00000 0.00000 0.00000 0.00000 2.06278 R7 2.85944 0.00000 0.00000 0.00000 0.00000 2.85945 R8 2.21772 0.00000 0.00000 0.00000 0.00000 2.21772 R9 2.68721 0.00000 0.00000 0.00000 0.00000 2.68721 R10 1.82147 0.00000 0.00000 0.00000 0.00000 1.82147 R11 1.81174 0.00000 0.00000 0.00000 0.00000 1.81174 A1 1.93220 0.00000 0.00000 0.00000 0.00000 1.93220 A2 1.76921 0.00000 0.00000 0.00000 0.00000 1.76921 A3 1.95482 0.00000 0.00000 0.00000 0.00000 1.95482 A4 1.98025 0.00000 0.00000 0.00000 0.00000 1.98025 A5 1.87716 0.00000 0.00000 0.00000 0.00000 1.87716 A6 1.95081 0.00000 0.00000 0.00000 0.00000 1.95081 A7 1.93818 0.00000 0.00000 0.00000 0.00000 1.93818 A8 1.89893 0.00000 0.00000 0.00000 0.00000 1.89893 A9 1.95974 0.00000 0.00000 0.00000 0.00000 1.95974 A10 1.89478 0.00000 0.00000 0.00000 0.00000 1.89478 A11 1.91694 0.00000 0.00000 0.00000 0.00000 1.91694 A12 1.85216 0.00000 0.00000 0.00000 0.00000 1.85216 A13 2.23105 0.00000 0.00000 0.00000 0.00000 2.23105 A14 1.91189 0.00000 0.00000 0.00000 0.00000 1.91189 A15 1.78491 0.00000 0.00000 0.00000 0.00000 1.78491 A16 1.89957 0.00000 0.00000 0.00000 0.00000 1.89957 D1 -3.04060 0.00000 0.00000 0.00000 0.00000 -3.04060 D2 1.15814 0.00000 0.00000 0.00000 0.00000 1.15814 D3 -0.88673 0.00000 0.00000 0.00000 0.00000 -0.88673 D4 -1.06509 0.00000 0.00000 0.00000 0.00000 -1.06509 D5 3.13366 0.00000 0.00000 0.00000 0.00000 3.13365 D6 1.08879 0.00000 0.00000 0.00000 0.00000 1.08878 D7 1.10176 0.00000 0.00000 0.00000 0.00000 1.10176 D8 -0.98268 0.00000 0.00000 0.00000 0.00000 -0.98268 D9 -3.02755 0.00000 0.00000 0.00000 0.00000 -3.02755 D10 3.02962 0.00000 0.00000 0.00000 0.00000 3.02962 D11 0.95770 0.00000 0.00000 0.00000 0.00000 0.95770 D12 -1.16859 0.00000 0.00000 0.00000 0.00000 -1.16860 D13 0.79485 0.00000 0.00000 0.00000 0.00000 0.79486 D14 2.92167 0.00000 0.00000 0.00000 0.00000 2.92167 D15 -1.17693 0.00000 0.00000 0.00000 0.00000 -1.17693 D16 -2.77500 0.00000 0.00000 0.00000 0.00000 -2.77500 D17 -0.60928 0.00000 0.00000 0.00000 0.00000 -0.60927 D18 1.43560 0.00000 0.00000 0.00000 0.00000 1.43560 D19 1.43186 0.00000 0.00000 0.00000 0.00000 1.43186 Item Value Threshold Converged? 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SHOW YOURSELF TO BE MORE HUMAN THAN CRITICAL, AND THEN YOUR PLEASURE WILL INCREASE. -- DOMENICO SCARLATTI (1738) Job cpu time: 0 days 11 hours 16 minutes 24.9 seconds. File lengths (MBytes): RWF= 329 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 14 01:42:52 2016.